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/7qr3-5cda9090/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr3-5cda9090/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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/7qr3-5cda9090/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr3-5cda9090/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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/7qr3-5cda9090/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr3-5cda9090/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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/7qr3-5cda9090/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr3-5cda9090/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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/7qr3-5cda9090/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr3-5cda9090/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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/7qr3-5cda9090/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr3-5cda9090/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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/7qr3-5cda9090/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr3-5cda9090/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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/7qr3-5cda9090/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr3-5cda9090/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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/7qr3-5cda9090/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr3-5cda9090/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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/7qr3-5cda9090/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/7qr3-5cda9090/inputs/seq.fa: 1 curr_seq: _GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGCCACAGCAGAAGCGUUCACGUCGCGGCCCCUGUCAGCCAUUGCACUCCGGCUGCGAAUUCUGCU 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: -276.343576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.343576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.343576 (E_RNA) where: Base-Base interactions energy: -7.488 where: short stacking energy: -7.488 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: -276.343576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.343576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.343576 (E_RNA) where: Base-Base interactions energy: -7.488 where: short stacking energy: -7.488 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: -276.343576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.343576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.343576 (E_RNA) where: Base-Base interactions energy: -7.488 where: short stacking energy: -7.488 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: -276.343576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.343576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.343576 (E_RNA) where: Base-Base interactions energy: -7.488 where: short stacking energy: -7.488 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: -276.343576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.343576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.343576 (E_RNA) where: Base-Base interactions energy: -7.488 where: short stacking energy: -7.488 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: -276.343576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.343576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.343576 (E_RNA) where: Base-Base interactions energy: -7.488 where: short stacking energy: -7.488 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: -276.343576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.343576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.343576 (E_RNA) where: Base-Base interactions energy: -7.488 where: short stacking energy: -7.488 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: -276.343576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.343576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.343576 (E_RNA) where: Base-Base interactions energy: -7.488 where: short stacking energy: -7.488 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: -276.343576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.343576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.343576 (E_RNA) where: Base-Base interactions energy: -7.488 where: short stacking energy: -7.488 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: -276.343576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.343576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.343576 (E_RNA) where: Base-Base interactions energy: -7.488 where: short stacking energy: -7.488 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: -408.366894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.366894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.366894 (E_RNA) where: Base-Base interactions energy: -182.453 where: short stacking energy: -182.453 Base-Backbone interact. energy: -0.054 local terms energy: -225.859972 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -49.344 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -368.207397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.207397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.207397 (E_RNA) where: Base-Base interactions energy: -171.702 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.106 local terms energy: -196.399985 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -32.160 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -402.065485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.065485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.065485 (E_RNA) where: Base-Base interactions energy: -208.175 where: short stacking energy: -183.176 Base-Backbone interact. energy: -0.276 local terms energy: -193.615004 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -321.700332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.700332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.700332 (E_RNA) where: Base-Base interactions energy: -144.815 where: short stacking energy: -144.915 Base-Backbone interact. energy: -0.534 local terms energy: -176.351168 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -34.637 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -308.727008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.727008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.727008 (E_RNA) where: Base-Base interactions energy: -147.373 where: short stacking energy: -100.829 Base-Backbone interact. energy: -0.267 local terms energy: -161.087596 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -290.472754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.472754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.472754 (E_RNA) where: Base-Base interactions energy: -147.706 where: short stacking energy: -89.743 Base-Backbone interact. energy: -0.233 local terms energy: -142.533266 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: 0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -275.715267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.715267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.715267 (E_RNA) where: Base-Base interactions energy: -7.488 where: short stacking energy: -7.488 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: -275.752509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.752509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.752509 (E_RNA) where: Base-Base interactions energy: -7.488 where: short stacking energy: -7.488 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: -275.752509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.752509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.752509 (E_RNA) where: Base-Base interactions energy: -7.488 where: short stacking energy: -7.488 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: -275.629352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.629352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.629352 (E_RNA) where: Base-Base interactions energy: -7.488 where: short stacking energy: -7.488 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: -414.876802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.876802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.876802 (E_RNA) where: Base-Base interactions energy: -192.759 where: short stacking energy: -188.664 Base-Backbone interact. energy: -0.222 local terms energy: -221.896358 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -35.526 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -456.856824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.856824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.856824 (E_RNA) where: Base-Base interactions energy: -258.613 where: short stacking energy: -180.019 Base-Backbone interact. energy: 1.320 local terms energy: -199.563491 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -42.705 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -354.368125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.368125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.368125 (E_RNA) where: Base-Base interactions energy: -162.164 where: short stacking energy: -140.562 Base-Backbone interact. energy: -0.683 local terms energy: -191.520874 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -389.633402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.633402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.633402 (E_RNA) where: Base-Base interactions energy: -189.636 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.459 local terms energy: -199.537836 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -327.619588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.619588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.619588 (E_RNA) where: Base-Base interactions energy: -155.365 where: short stacking energy: -115.676 Base-Backbone interact. energy: -0.484 local terms energy: -171.769977 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -11.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -386.831238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.831238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.831238 (E_RNA) where: Base-Base interactions energy: -215.132 where: short stacking energy: -112.928 Base-Backbone interact. energy: 0.052 local terms energy: -171.751140 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -17.408 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -333.676132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.676132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.676132 (E_RNA) where: Base-Base interactions energy: -187.132 where: short stacking energy: -103.607 Base-Backbone interact. energy: -0.458 local terms energy: -146.086206 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -17.099 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: 3 Temperature: 1.250000 Total energy: -261.395351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.395351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.395351 (E_RNA) where: Base-Base interactions energy: -144.618 where: short stacking energy: -89.736 Base-Backbone interact. energy: 4.255 local terms energy: -121.032038 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -219.561608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.561608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.561608 (E_RNA) where: Base-Base interactions energy: -93.249 where: short stacking energy: -55.169 Base-Backbone interact. energy: 1.935 local terms energy: -128.247390 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -2.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -210.455340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.455340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.455340 (E_RNA) where: Base-Base interactions energy: -79.414 where: short stacking energy: -66.321 Base-Backbone interact. energy: -2.712 local terms energy: -128.329220 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -14.470 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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -496.556713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.556713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.556713 (E_RNA) where: Base-Base interactions energy: -287.333 where: short stacking energy: -183.416 Base-Backbone interact. energy: -1.007 local terms energy: -208.217044 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -35.109 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -421.059328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.059328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.059328 (E_RNA) where: Base-Base interactions energy: -200.922 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.337 local terms energy: -219.799705 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -515.135731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.135731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.135731 (E_RNA) where: Base-Base interactions energy: -298.605 where: short stacking energy: -167.071 Base-Backbone interact. energy: -1.005 local terms energy: -215.525976 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -50.726 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -363.821320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.821320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.821320 (E_RNA) where: Base-Base interactions energy: -173.360 where: short stacking energy: -138.740 Base-Backbone interact. energy: -0.240 local terms energy: -190.221369 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -401.435040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.435040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.435040 (E_RNA) where: Base-Base interactions energy: -239.258 where: short stacking energy: -118.979 Base-Backbone interact. energy: 0.076 local terms energy: -162.252469 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -308.502312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.502312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.502312 (E_RNA) where: Base-Base interactions energy: -152.195 where: short stacking energy: -85.438 Base-Backbone interact. energy: 0.140 local terms energy: -156.447860 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -333.620605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.620605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.620605 (E_RNA) where: Base-Base interactions energy: -209.085 where: short stacking energy: -110.406 Base-Backbone interact. energy: 0.941 local terms energy: -125.476780 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -10.660 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -312.876179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.876179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.876179 (E_RNA) where: Base-Base interactions energy: -166.831 where: short stacking energy: -85.464 Base-Backbone interact. energy: -0.808 local terms energy: -145.237990 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -6.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -237.593360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.593360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.593360 (E_RNA) where: Base-Base interactions energy: -119.208 where: short stacking energy: -88.946 Base-Backbone interact. energy: -0.689 local terms energy: -117.695449 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -4.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -230.509048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.509048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.509048 (E_RNA) where: Base-Base interactions energy: -108.652 where: short stacking energy: -79.144 Base-Backbone interact. energy: 0.845 local terms energy: -122.702124 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: 4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -504.449035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.449035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.449035 (E_RNA) where: Base-Base interactions energy: -304.133 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.074 local terms energy: -200.242389 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -564.417119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.417119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.417119 (E_RNA) where: Base-Base interactions energy: -356.048 where: short stacking energy: -190.750 Base-Backbone interact. energy: 0.462 local terms energy: -208.831532 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -40.751 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -479.079729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.079729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.079729 (E_RNA) where: Base-Base interactions energy: -292.008 where: short stacking energy: -128.422 Base-Backbone interact. energy: 0.267 local terms energy: -187.338166 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -466.764110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.764110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.764110 (E_RNA) where: Base-Base interactions energy: -287.834 where: short stacking energy: -162.395 Base-Backbone interact. energy: 1.451 local terms energy: -180.381260 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -372.333161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.333161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.333161 (E_RNA) where: Base-Base interactions energy: -208.536 where: short stacking energy: -118.663 Base-Backbone interact. energy: 0.631 local terms energy: -164.427568 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -16.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -376.886618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.886618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.886618 (E_RNA) where: Base-Base interactions energy: -202.376 where: short stacking energy: -105.334 Base-Backbone interact. energy: -1.322 local terms energy: -173.187924 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -272.173083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.173083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.173083 (E_RNA) where: Base-Base interactions energy: -140.917 where: short stacking energy: -82.797 Base-Backbone interact. energy: 1.805 local terms energy: -133.061271 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: 9.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -336.472478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.472478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.472478 (E_RNA) where: Base-Base interactions energy: -180.746 where: short stacking energy: -117.598 Base-Backbone interact. energy: -0.566 local terms energy: -155.161323 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -273.008931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.008931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.008931 (E_RNA) where: Base-Base interactions energy: -136.588 where: short stacking energy: -73.854 Base-Backbone interact. energy: 2.230 local terms energy: -138.650754 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -213.512138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.512138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.512138 (E_RNA) where: Base-Base interactions energy: -85.529 where: short stacking energy: -80.769 Base-Backbone interact. energy: 0.694 local terms energy: -128.677362 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: 2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -622.409181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.409181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.409181 (E_RNA) where: Base-Base interactions energy: -398.203 where: short stacking energy: -215.278 Base-Backbone interact. energy: -0.145 local terms energy: -224.060981 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -59.066 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -506.800740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.800740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.800740 (E_RNA) where: Base-Base interactions energy: -298.279 where: short stacking energy: -176.038 Base-Backbone interact. energy: -0.239 local terms energy: -208.282764 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -532.926595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.926595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.926595 (E_RNA) where: Base-Base interactions energy: -344.794 where: short stacking energy: -145.636 Base-Backbone interact. energy: 1.298 local terms energy: -189.429944 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -30.505 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -531.468947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.468947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.468947 (E_RNA) where: Base-Base interactions energy: -347.751 where: short stacking energy: -167.234 Base-Backbone interact. energy: -1.271 local terms energy: -182.446738 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -448.576903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.576903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.576903 (E_RNA) where: Base-Base interactions energy: -268.162 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.554 local terms energy: -179.860756 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -344.857600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.857600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.857600 (E_RNA) where: Base-Base interactions energy: -175.839 where: short stacking energy: -101.722 Base-Backbone interact. energy: 0.472 local terms energy: -169.491441 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -364.686525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.686525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.686525 (E_RNA) where: Base-Base interactions energy: -199.328 where: short stacking energy: -119.957 Base-Backbone interact. energy: -2.062 local terms energy: -163.296527 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -26.388 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: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -259.046478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.046478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.046478 (E_RNA) where: Base-Base interactions energy: -129.659 where: short stacking energy: -71.179 Base-Backbone interact. energy: 1.651 local terms energy: -131.037995 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -2.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -260.571283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.571283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.571283 (E_RNA) where: Base-Base interactions energy: -125.915 where: short stacking energy: -79.407 Base-Backbone interact. energy: -1.207 local terms energy: -133.448626 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -7.036 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: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -210.967198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.967198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.967198 (E_RNA) where: Base-Base interactions energy: -92.369 where: short stacking energy: -59.409 Base-Backbone interact. energy: -2.252 local terms energy: -116.346293 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: 4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -626.788264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.788264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.788264 (E_RNA) where: Base-Base interactions energy: -391.265 where: short stacking energy: -194.621 Base-Backbone interact. energy: -0.896 local terms energy: -234.626713 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -30.084 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: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -591.708982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.708982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.708982 (E_RNA) where: Base-Base interactions energy: -394.726 where: short stacking energy: -182.499 Base-Backbone interact. energy: 1.857 local terms energy: -198.840352 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -471.786506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.786506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.786506 (E_RNA) where: Base-Base interactions energy: -278.224 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.831 local terms energy: -192.730877 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -509.100646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.100646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.100646 (E_RNA) where: Base-Base interactions energy: -331.263 where: short stacking energy: -138.713 Base-Backbone interact. energy: -2.071 local terms energy: -175.767337 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -35.152 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: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -447.295093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.295093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.295093 (E_RNA) where: Base-Base interactions energy: -255.872 where: short stacking energy: -134.070 Base-Backbone interact. energy: 0.473 local terms energy: -191.897026 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -30.767 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: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -407.378842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.378842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.378842 (E_RNA) where: Base-Base interactions energy: -228.984 where: short stacking energy: -119.558 Base-Backbone interact. energy: -0.940 local terms energy: -177.454673 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -19.918 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: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -309.268741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.268741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.268741 (E_RNA) where: Base-Base interactions energy: -151.843 where: short stacking energy: -98.593 Base-Backbone interact. energy: 1.666 local terms energy: -159.091369 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -334.521864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.521864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.521864 (E_RNA) where: Base-Base interactions energy: -175.981 where: short stacking energy: -111.175 Base-Backbone interact. energy: -2.545 local terms energy: -155.995711 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -26.756 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: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -239.456441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.456441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.456441 (E_RNA) where: Base-Base interactions energy: -92.488 where: short stacking energy: -76.421 Base-Backbone interact. energy: -1.743 local terms energy: -145.224961 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -12.064 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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -232.976351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.976351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.976351 (E_RNA) where: Base-Base interactions energy: -102.088 where: short stacking energy: -70.778 Base-Backbone interact. energy: -0.241 local terms energy: -130.647138 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -640.159914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.159914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.159914 (E_RNA) where: Base-Base interactions energy: -432.817 where: short stacking energy: -187.312 Base-Backbone interact. energy: 1.641 local terms energy: -208.983280 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -620.403259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.403259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.403259 (E_RNA) where: Base-Base interactions energy: -383.327 where: short stacking energy: -205.388 Base-Backbone interact. energy: -0.231 local terms energy: -236.845104 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -59.667 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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -476.509858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.509858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.509858 (E_RNA) where: Base-Base interactions energy: -278.339 where: short stacking energy: -144.942 Base-Backbone interact. energy: -1.814 local terms energy: -196.357256 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -521.134461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.134461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.134461 (E_RNA) where: Base-Base interactions energy: -326.311 where: short stacking energy: -156.760 Base-Backbone interact. energy: -0.063 local terms energy: -194.760455 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -30.889 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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -419.765027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.765027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.765027 (E_RNA) where: Base-Base interactions energy: -257.119 where: short stacking energy: -142.266 Base-Backbone interact. energy: -0.867 local terms energy: -161.778122 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -24.627 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: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -423.337068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.337068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.337068 (E_RNA) where: Base-Base interactions energy: -266.833 where: short stacking energy: -123.780 Base-Backbone interact. energy: -1.156 local terms energy: -155.348214 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -41.161 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -388.345910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.345910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.345910 (E_RNA) where: Base-Base interactions energy: -234.056 where: short stacking energy: -124.282 Base-Backbone interact. energy: 1.508 local terms energy: -155.798295 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -386.172890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.172890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.172890 (E_RNA) where: Base-Base interactions energy: -239.782 where: short stacking energy: -106.306 Base-Backbone interact. energy: 2.657 local terms energy: -149.047857 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -11.436 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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -238.872317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.872317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.872317 (E_RNA) where: Base-Base interactions energy: -102.276 where: short stacking energy: -61.176 Base-Backbone interact. energy: -1.192 local terms energy: -135.404766 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -205.298607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.298607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.298607 (E_RNA) where: Base-Base interactions energy: -75.469 where: short stacking energy: -68.313 Base-Backbone interact. energy: -0.461 local terms energy: -129.369072 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -37.874 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -1.200 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: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -649.149229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.149229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.149229 (E_RNA) where: Base-Base interactions energy: -443.410 where: short stacking energy: -155.169 Base-Backbone interact. energy: 1.296 local terms energy: -207.035735 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -662.545518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.545518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.545518 (E_RNA) where: Base-Base interactions energy: -429.642 where: short stacking energy: -224.295 Base-Backbone interact. energy: -0.724 local terms energy: -232.178761 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -61.732 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -483.435766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.435766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.435766 (E_RNA) where: Base-Base interactions energy: -278.868 where: short stacking energy: -145.599 Base-Backbone interact. energy: -1.915 local terms energy: -202.653447 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -532.855141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.855141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.855141 (E_RNA) where: Base-Base interactions energy: -354.953 where: short stacking energy: -137.313 Base-Backbone interact. energy: 3.031 local terms energy: -180.932866 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -29.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -437.027150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.027150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.027150 (E_RNA) where: Base-Base interactions energy: -258.015 where: short stacking energy: -132.518 Base-Backbone interact. energy: 1.749 local terms energy: -180.760973 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -498.000960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.000960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.000960 (E_RNA) where: Base-Base interactions energy: -303.884 where: short stacking energy: -169.362 Base-Backbone interact. energy: 3.550 local terms energy: -197.667139 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -408.565949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.565949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.565949 (E_RNA) where: Base-Base interactions energy: -251.583 where: short stacking energy: -137.742 Base-Backbone interact. energy: -0.233 local terms energy: -156.750278 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -394.468650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.468650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.468650 (E_RNA) where: Base-Base interactions energy: -225.988 where: short stacking energy: -104.014 Base-Backbone interact. energy: 0.537 local terms energy: -169.017031 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -234.171760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.171760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.171760 (E_RNA) where: Base-Base interactions energy: -92.899 where: short stacking energy: -85.111 Base-Backbone interact. energy: 0.458 local terms energy: -141.730508 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -5.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -270.025403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.025403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.025403 (E_RNA) where: Base-Base interactions energy: -141.059 where: short stacking energy: -81.630 Base-Backbone interact. energy: -0.023 local terms energy: -128.944115 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -711.239185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.239185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.239185 (E_RNA) where: Base-Base interactions energy: -471.544 where: short stacking energy: -215.592 Base-Backbone interact. energy: -1.722 local terms energy: -237.973243 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -59.199 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: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -631.835419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.835419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.835419 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -173.561 Base-Backbone interact. energy: -2.130 local terms energy: -198.381503 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -551.024881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.024881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.024881 (E_RNA) where: Base-Base interactions energy: -355.956 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.639 local terms energy: -194.429679 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -38.369 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: 10 Temperature: 1.050000 Total energy: -482.061089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.061089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.061089 (E_RNA) where: Base-Base interactions energy: -296.906 where: short stacking energy: -170.117 Base-Backbone interact. energy: -2.189 local terms energy: -182.966557 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -498.300225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.300225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.300225 (E_RNA) where: Base-Base interactions energy: -297.533 where: short stacking energy: -152.899 Base-Backbone interact. energy: -1.613 local terms energy: -199.154364 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -409.783299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.783299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.783299 (E_RNA) where: Base-Base interactions energy: -244.484 where: short stacking energy: -137.990 Base-Backbone interact. energy: 0.416 local terms energy: -165.714842 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -503.531091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.531091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.531091 (E_RNA) where: Base-Base interactions energy: -320.457 where: short stacking energy: -142.827 Base-Backbone interact. energy: -1.059 local terms energy: -182.015428 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -349.589411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.589411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.589411 (E_RNA) where: Base-Base interactions energy: -196.386 where: short stacking energy: -115.003 Base-Backbone interact. energy: 1.894 local terms energy: -155.098029 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -21.945 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: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -268.122433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.122433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.122433 (E_RNA) where: Base-Base interactions energy: -127.797 where: short stacking energy: -64.180 Base-Backbone interact. energy: -0.550 local terms energy: -139.776261 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -209.541979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.541979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.541979 (E_RNA) where: Base-Base interactions energy: -65.114 where: short stacking energy: -51.593 Base-Backbone interact. energy: -0.500 local terms energy: -143.927162 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: 2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -767.079431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.079431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.079431 (E_RNA) where: Base-Base interactions energy: -512.230 where: short stacking energy: -230.237 Base-Backbone interact. energy: -3.586 local terms energy: -251.262625 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -71.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -629.343228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.343228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.343228 (E_RNA) where: Base-Base interactions energy: -422.565 where: short stacking energy: -179.044 Base-Backbone interact. energy: 0.545 local terms energy: -207.323244 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -561.492208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.492208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492208 (E_RNA) where: Base-Base interactions energy: -363.639 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.965 local terms energy: -196.889075 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -32.115 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: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -523.138391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.138391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.138391 (E_RNA) where: Base-Base interactions energy: -318.679 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.586 local terms energy: -203.873552 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -454.633844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.633844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.633844 (E_RNA) where: Base-Base interactions energy: -291.723 where: short stacking energy: -154.770 Base-Backbone interact. energy: 0.267 local terms energy: -163.178469 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -558.043054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.043054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.043054 (E_RNA) where: Base-Base interactions energy: -366.521 where: short stacking energy: -149.382 Base-Backbone interact. energy: -0.393 local terms energy: -191.128919 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -26.443 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: 11 Temperature: 1.200000 Total energy: -400.518537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.518537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.518537 (E_RNA) where: Base-Base interactions energy: -237.440 where: short stacking energy: -113.933 Base-Backbone interact. energy: -0.709 local terms energy: -162.370123 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -18.727 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: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -331.295515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.295515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.295515 (E_RNA) where: Base-Base interactions energy: -171.425 where: short stacking energy: -104.682 Base-Backbone interact. energy: -1.498 local terms energy: -158.372087 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -17.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -297.748056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.748056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.748056 (E_RNA) where: Base-Base interactions energy: -146.073 where: short stacking energy: -95.472 Base-Backbone interact. energy: -0.457 local terms energy: -151.217843 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -229.402936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.402936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.402936 (E_RNA) where: Base-Base interactions energy: -84.478 where: short stacking energy: -64.375 Base-Backbone interact. energy: -1.761 local terms energy: -143.164473 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -27.757 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: 12 Temperature: 0.900000 Total energy: -772.392132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.392132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.392132 (E_RNA) where: Base-Base interactions energy: -537.278 where: short stacking energy: -244.704 Base-Backbone interact. energy: -0.740 local terms energy: -234.374607 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -72.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -666.974669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.974669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.974669 (E_RNA) where: Base-Base interactions energy: -449.465 where: short stacking energy: -189.295 Base-Backbone interact. energy: -0.185 local terms energy: -217.324764 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -43.245 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: 12 Temperature: 1.000000 Total energy: -554.919961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.919961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.919961 (E_RNA) where: Base-Base interactions energy: -364.492 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.345 local terms energy: -190.082981 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -36.053 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: 12 Temperature: 1.050000 Total energy: -517.655160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.655160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.655160 (E_RNA) where: Base-Base interactions energy: -332.417 where: short stacking energy: -173.622 Base-Backbone interact. energy: -0.927 local terms energy: -184.311437 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -579.010224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.010224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.010224 (E_RNA) where: Base-Base interactions energy: -386.232 where: short stacking energy: -182.176 Base-Backbone interact. energy: -0.700 local terms energy: -192.078218 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -44.227 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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -400.699994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.699994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.699994 (E_RNA) where: Base-Base interactions energy: -224.042 where: short stacking energy: -113.817 Base-Backbone interact. energy: -1.412 local terms energy: -175.246837 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -406.143840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.143840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.143840 (E_RNA) where: Base-Base interactions energy: -237.047 where: short stacking energy: -131.979 Base-Backbone interact. energy: -0.725 local terms energy: -168.372128 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -31.537 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: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -273.021360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.021360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.021360 (E_RNA) where: Base-Base interactions energy: -137.843 where: short stacking energy: -70.949 Base-Backbone interact. energy: -0.905 local terms energy: -134.273185 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -298.605556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.605556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.605556 (E_RNA) where: Base-Base interactions energy: -152.082 where: short stacking energy: -89.302 Base-Backbone interact. energy: -0.810 local terms energy: -145.713106 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -219.091579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.091579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.091579 (E_RNA) where: Base-Base interactions energy: -77.017 where: short stacking energy: -70.014 Base-Backbone interact. energy: 2.318 local terms energy: -144.391832 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: 0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -782.964600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.964600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.964600 (E_RNA) where: Base-Base interactions energy: -545.531 where: short stacking energy: -252.908 Base-Backbone interact. energy: -1.720 local terms energy: -235.713960 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -69.074 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: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -663.658606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.658606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.658606 (E_RNA) where: Base-Base interactions energy: -456.103 where: short stacking energy: -166.699 Base-Backbone interact. energy: 0.548 local terms energy: -208.103965 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -580.836877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.836877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.836877 (E_RNA) where: Base-Base interactions energy: -387.304 where: short stacking energy: -193.588 Base-Backbone interact. energy: -0.650 local terms energy: -192.882755 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -47.763 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: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -643.183657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.183657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.183657 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -181.010 Base-Backbone interact. energy: -1.399 local terms energy: -214.540837 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -549.583657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.583657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.583657 (E_RNA) where: Base-Base interactions energy: -352.300 where: short stacking energy: -178.056 Base-Backbone interact. energy: -0.913 local terms energy: -196.371375 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -37.506 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: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -357.300246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.300246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.300246 (E_RNA) where: Base-Base interactions energy: -211.478 where: short stacking energy: -108.872 Base-Backbone interact. energy: -0.701 local terms energy: -145.121415 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -8.164 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: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -342.343879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.343879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.343879 (E_RNA) where: Base-Base interactions energy: -199.021 where: short stacking energy: -96.829 Base-Backbone interact. energy: 2.066 local terms energy: -145.388445 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -16.786 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: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -318.717436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.717436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.717436 (E_RNA) where: Base-Base interactions energy: -164.556 where: short stacking energy: -69.550 Base-Backbone interact. energy: -1.251 local terms energy: -152.910596 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: 3.303 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: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -288.034664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.034664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.034664 (E_RNA) where: Base-Base interactions energy: -166.531 where: short stacking energy: -100.463 Base-Backbone interact. energy: 1.859 local terms energy: -123.362526 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -10.905 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: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -210.147369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.147369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.147369 (E_RNA) where: Base-Base interactions energy: -82.969 where: short stacking energy: -76.060 Base-Backbone interact. energy: -0.538 local terms energy: -126.640491 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -764.304149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.304149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.304149 (E_RNA) where: Base-Base interactions energy: -527.484 where: short stacking energy: -242.320 Base-Backbone interact. energy: -2.396 local terms energy: -234.424378 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -68.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -645.503754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.503754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.503754 (E_RNA) where: Base-Base interactions energy: -454.670 where: short stacking energy: -175.914 Base-Backbone interact. energy: 0.801 local terms energy: -191.634071 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -649.166338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.166338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.166338 (E_RNA) where: Base-Base interactions energy: -447.490 where: short stacking energy: -210.492 Base-Backbone interact. energy: -0.294 local terms energy: -201.382913 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -42.372 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: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -545.003110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.003110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.003110 (E_RNA) where: Base-Base interactions energy: -357.745 where: short stacking energy: -176.111 Base-Backbone interact. energy: 0.820 local terms energy: -188.078326 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -560.782396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.782396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.782396 (E_RNA) where: Base-Base interactions energy: -358.529 where: short stacking energy: -162.787 Base-Backbone interact. energy: -1.012 local terms energy: -201.240775 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -392.871574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.871574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.871574 (E_RNA) where: Base-Base interactions energy: -207.993 where: short stacking energy: -108.733 Base-Backbone interact. energy: -2.380 local terms energy: -182.498449 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -343.877064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.877064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.877064 (E_RNA) where: Base-Base interactions energy: -203.897 where: short stacking energy: -114.929 Base-Backbone interact. energy: -1.362 local terms energy: -138.618034 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -19.803 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: 14 Temperature: 1.250000 Total energy: -295.362061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.362061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.362061 (E_RNA) where: Base-Base interactions energy: -140.914 where: short stacking energy: -90.165 Base-Backbone interact. energy: -0.553 local terms energy: -153.895554 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -292.296006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.296006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.296006 (E_RNA) where: Base-Base interactions energy: -151.688 where: short stacking energy: -111.835 Base-Backbone interact. energy: -1.230 local terms energy: -139.378793 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -202.539423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.539423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.539423 (E_RNA) where: Base-Base interactions energy: -77.379 where: short stacking energy: -51.766 Base-Backbone interact. energy: -0.057 local terms energy: -125.103808 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -785.414993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.414993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.414993 (E_RNA) where: Base-Base interactions energy: -538.410 where: short stacking energy: -239.546 Base-Backbone interact. energy: -0.171 local terms energy: -246.834244 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -655.964066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.964066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.964066 (E_RNA) where: Base-Base interactions energy: -448.611 where: short stacking energy: -200.459 Base-Backbone interact. energy: 2.557 local terms energy: -209.909444 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -618.310597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.310597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.310597 (E_RNA) where: Base-Base interactions energy: -400.027 where: short stacking energy: -196.987 Base-Backbone interact. energy: -0.257 local terms energy: -218.026432 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -43.883 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: 15 Temperature: 1.050000 Total energy: -572.984231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.984231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.984231 (E_RNA) where: Base-Base interactions energy: -372.856 where: short stacking energy: -198.282 Base-Backbone interact. energy: -1.722 local terms energy: -198.405845 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -55.939 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: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -550.302800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.302800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.302800 (E_RNA) where: Base-Base interactions energy: -361.602 where: short stacking energy: -155.526 Base-Backbone interact. energy: -0.200 local terms energy: -188.500720 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -431.071358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.071358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.071358 (E_RNA) where: Base-Base interactions energy: -245.016 where: short stacking energy: -129.602 Base-Backbone interact. energy: -0.382 local terms energy: -185.673069 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -406.703516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.703516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.703516 (E_RNA) where: Base-Base interactions energy: -240.278 where: short stacking energy: -122.357 Base-Backbone interact. energy: 0.637 local terms energy: -167.062069 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -312.298970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.298970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.298970 (E_RNA) where: Base-Base interactions energy: -181.757 where: short stacking energy: -98.327 Base-Backbone interact. energy: -0.427 local terms energy: -130.114422 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -260.835346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.835346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.835346 (E_RNA) where: Base-Base interactions energy: -136.715 where: short stacking energy: -76.603 Base-Backbone interact. energy: -2.642 local terms energy: -121.478532 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: 6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -211.417340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.417340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.417340 (E_RNA) where: Base-Base interactions energy: -89.408 where: short stacking energy: -55.825 Base-Backbone interact. energy: 0.854 local terms energy: -122.862686 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: 12.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -797.641457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.641457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.641457 (E_RNA) where: Base-Base interactions energy: -553.366 where: short stacking energy: -244.740 Base-Backbone interact. energy: -0.635 local terms energy: -243.640851 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -74.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -678.195774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.195774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.195774 (E_RNA) where: Base-Base interactions energy: -461.314 where: short stacking energy: -201.952 Base-Backbone interact. energy: -0.219 local terms energy: -216.662041 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -48.862 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: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -657.861114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.861114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.861114 (E_RNA) where: Base-Base interactions energy: -450.501 where: short stacking energy: -208.309 Base-Backbone interact. energy: -1.909 local terms energy: -205.451552 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -583.824131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.824131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.824131 (E_RNA) where: Base-Base interactions energy: -388.532 where: short stacking energy: -215.584 Base-Backbone interact. energy: -0.846 local terms energy: -194.446164 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -52.261 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: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -547.659491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.659491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.659491 (E_RNA) where: Base-Base interactions energy: -373.998 where: short stacking energy: -164.114 Base-Backbone interact. energy: -1.501 local terms energy: -172.160774 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -433.216688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.216688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.216688 (E_RNA) where: Base-Base interactions energy: -255.954 where: short stacking energy: -129.928 Base-Backbone interact. energy: -0.719 local terms energy: -176.543585 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -31.561 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: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -400.147445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.147445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.147445 (E_RNA) where: Base-Base interactions energy: -236.688 where: short stacking energy: -125.107 Base-Backbone interact. energy: -0.442 local terms energy: -163.017535 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -303.341335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.341335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.341335 (E_RNA) where: Base-Base interactions energy: -170.530 where: short stacking energy: -115.504 Base-Backbone interact. energy: -1.283 local terms energy: -131.528501 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -20.413 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: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -230.923639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.923639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.923639 (E_RNA) where: Base-Base interactions energy: -79.876 where: short stacking energy: -72.260 Base-Backbone interact. energy: -0.796 local terms energy: -150.251404 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -2.743 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: 16 Temperature: 1.350000 Total energy: -191.471645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.471645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.471645 (E_RNA) where: Base-Base interactions energy: -64.361 where: short stacking energy: -58.551 Base-Backbone interact. energy: -0.583 local terms energy: -126.528120 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: 1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -806.497397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.497397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.497397 (E_RNA) where: Base-Base interactions energy: -556.208 where: short stacking energy: -253.793 Base-Backbone interact. energy: -0.471 local terms energy: -249.818853 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -73.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -718.009003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.009003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.009003 (E_RNA) where: Base-Base interactions energy: -487.737 where: short stacking energy: -227.878 Base-Backbone interact. energy: -1.119 local terms energy: -229.153341 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -58.371 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: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -639.618905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.618905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.618905 (E_RNA) where: Base-Base interactions energy: -440.233 where: short stacking energy: -177.694 Base-Backbone interact. energy: 0.921 local terms energy: -200.307260 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -594.750913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.750913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.750913 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.279 local terms energy: -207.910128 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -38.741 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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -546.254447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.254447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.254447 (E_RNA) where: Base-Base interactions energy: -353.595 where: short stacking energy: -184.682 Base-Backbone interact. energy: -1.579 local terms energy: -191.080242 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -452.718153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.718153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.718153 (E_RNA) where: Base-Base interactions energy: -297.679 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.386 local terms energy: -154.652683 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -30.965 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: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -394.429739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.429739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.429739 (E_RNA) where: Base-Base interactions energy: -239.828 where: short stacking energy: -117.380 Base-Backbone interact. energy: -0.774 local terms energy: -153.827530 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -20.227 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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -298.013302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.013302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.013302 (E_RNA) where: Base-Base interactions energy: -170.216 where: short stacking energy: -92.377 Base-Backbone interact. energy: -1.102 local terms energy: -126.694961 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -13.285 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: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -234.853189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.853189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.853189 (E_RNA) where: Base-Base interactions energy: -109.063 where: short stacking energy: -99.101 Base-Backbone interact. energy: 0.522 local terms energy: -126.312034 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -6.654 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: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -192.822763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.822763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.822763 (E_RNA) where: Base-Base interactions energy: -84.838 where: short stacking energy: -74.366 Base-Backbone interact. energy: -0.414 local terms energy: -107.570792 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: 6.453 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: 18 Temperature: 0.900000 Total energy: -813.913258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.913258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.913258 (E_RNA) where: Base-Base interactions energy: -558.559 where: short stacking energy: -242.572 Base-Backbone interact. energy: -1.287 local terms energy: -254.067135 where: bonds (distance) C4'-P energy: -48.210 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -70.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -721.445304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.445304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.445304 (E_RNA) where: Base-Base interactions energy: -497.857 where: short stacking energy: -227.628 Base-Backbone interact. energy: -0.028 local terms energy: -223.560735 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -28.567 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: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -622.273206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.273206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.273206 (E_RNA) where: Base-Base interactions energy: -414.580 where: short stacking energy: -181.275 Base-Backbone interact. energy: 0.114 local terms energy: -207.806351 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -47.955 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: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -594.453872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.453872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.453872 (E_RNA) where: Base-Base interactions energy: -414.270 where: short stacking energy: -168.346 Base-Backbone interact. energy: -2.196 local terms energy: -177.987955 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -538.452844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.452844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.452844 (E_RNA) where: Base-Base interactions energy: -352.575 where: short stacking energy: -180.349 Base-Backbone interact. energy: -0.023 local terms energy: -185.854993 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -441.079183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.079183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.079183 (E_RNA) where: Base-Base interactions energy: -277.318 where: short stacking energy: -143.781 Base-Backbone interact. energy: -1.886 local terms energy: -161.875708 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -29.411 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: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -412.378678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.378678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.378678 (E_RNA) where: Base-Base interactions energy: -235.160 where: short stacking energy: -100.624 Base-Backbone interact. energy: 2.204 local terms energy: -179.422972 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -300.821078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.821078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.821078 (E_RNA) where: Base-Base interactions energy: -169.411 where: short stacking energy: -95.113 Base-Backbone interact. energy: -0.892 local terms energy: -130.517925 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -11.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -278.669549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.669549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.669549 (E_RNA) where: Base-Base interactions energy: -145.890 where: short stacking energy: -91.761 Base-Backbone interact. energy: -0.572 local terms energy: -132.207438 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -222.223816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.223816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.223816 (E_RNA) where: Base-Base interactions energy: -92.407 where: short stacking energy: -72.030 Base-Backbone interact. energy: -0.627 local terms energy: -129.189875 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: 0.877 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: 19 Temperature: 0.900000 Total energy: -796.885461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.885461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.885461 (E_RNA) where: Base-Base interactions energy: -552.408 where: short stacking energy: -245.316 Base-Backbone interact. energy: -0.067 local terms energy: -244.410116 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -72.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -728.774145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.774145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.774145 (E_RNA) where: Base-Base interactions energy: -489.314 where: short stacking energy: -230.644 Base-Backbone interact. energy: 0.586 local terms energy: -240.045690 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -54.777 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: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -618.775005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.775005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.775005 (E_RNA) where: Base-Base interactions energy: -410.336 where: short stacking energy: -176.417 Base-Backbone interact. energy: -0.285 local terms energy: -208.153785 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -585.627153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.627153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.627153 (E_RNA) where: Base-Base interactions energy: -372.572 where: short stacking energy: -200.010 Base-Backbone interact. energy: -0.348 local terms energy: -212.707311 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -49.067 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: 19 Temperature: 1.100000 Total energy: -514.482090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.482090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.482090 (E_RNA) where: Base-Base interactions energy: -331.182 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.180 local terms energy: -183.119726 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -464.055643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.055643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.055643 (E_RNA) where: Base-Base interactions energy: -297.725 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.910 local terms energy: -165.421221 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -34.592 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: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -386.562124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.562124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.562124 (E_RNA) where: Base-Base interactions energy: -241.718 where: short stacking energy: -118.823 Base-Backbone interact. energy: -0.433 local terms energy: -144.411025 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -339.028968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.028968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.028968 (E_RNA) where: Base-Base interactions energy: -190.191 where: short stacking energy: -87.767 Base-Backbone interact. energy: 0.183 local terms energy: -149.021349 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -10.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -305.388203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.388203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.388203 (E_RNA) where: Base-Base interactions energy: -153.680 where: short stacking energy: -87.726 Base-Backbone interact. energy: 0.479 local terms energy: -152.187719 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -18.009 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: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -209.557073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.557073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.557073 (E_RNA) where: Base-Base interactions energy: -81.713 where: short stacking energy: -72.797 Base-Backbone interact. energy: 0.202 local terms energy: -128.046379 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: 0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -796.083711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.083711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.083711 (E_RNA) where: Base-Base interactions energy: -551.488 where: short stacking energy: -239.105 Base-Backbone interact. energy: -0.503 local terms energy: -244.092593 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -64.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -729.072050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.072050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.072050 (E_RNA) where: Base-Base interactions energy: -497.953 where: short stacking energy: -225.891 Base-Backbone interact. energy: -0.445 local terms energy: -230.674372 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -58.958 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: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -632.105996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.105996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.105996 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -185.487 Base-Backbone interact. energy: -0.776 local terms energy: -218.572936 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -42.449 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: 20 Temperature: 1.050000 Total energy: -587.367580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.367580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.367580 (E_RNA) where: Base-Base interactions energy: -383.143 where: short stacking energy: -200.988 Base-Backbone interact. energy: -1.683 local terms energy: -202.542163 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -48.743 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: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -495.146235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.146235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.146235 (E_RNA) where: Base-Base interactions energy: -312.769 where: short stacking energy: -158.025 Base-Backbone interact. energy: 0.273 local terms energy: -182.650108 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -509.245581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.245581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.245581 (E_RNA) where: Base-Base interactions energy: -335.974 where: short stacking energy: -150.504 Base-Backbone interact. energy: -1.486 local terms energy: -171.785459 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -11.327 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: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -395.883053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.883053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.883053 (E_RNA) where: Base-Base interactions energy: -223.627 where: short stacking energy: -115.554 Base-Backbone interact. energy: -1.886 local terms energy: -170.370509 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -22.614 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: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -314.521404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.521404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.521404 (E_RNA) where: Base-Base interactions energy: -163.847 where: short stacking energy: -93.921 Base-Backbone interact. energy: -0.211 local terms energy: -150.462878 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -7.989 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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -312.413070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.413070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.413070 (E_RNA) where: Base-Base interactions energy: -165.413 where: short stacking energy: -85.368 Base-Backbone interact. energy: -1.293 local terms energy: -145.707257 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -20.562 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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -195.361327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.361327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.361327 (E_RNA) where: Base-Base interactions energy: -59.306 where: short stacking energy: -53.523 Base-Backbone interact. energy: 0.929 local terms energy: -136.984380 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -2.424 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: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -774.099009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.099009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.099009 (E_RNA) where: Base-Base interactions energy: -527.201 where: short stacking energy: -221.106 Base-Backbone interact. energy: -0.534 local terms energy: -246.363394 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -65.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -731.478665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.478665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.478665 (E_RNA) where: Base-Base interactions energy: -505.629 where: short stacking energy: -231.287 Base-Backbone interact. energy: -0.424 local terms energy: -225.424796 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -628.992697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.992697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.992697 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -195.398 Base-Backbone interact. energy: -0.391 local terms energy: -210.633310 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -44.131 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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -565.200361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.200361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.200361 (E_RNA) where: Base-Base interactions energy: -367.026 where: short stacking energy: -188.945 Base-Backbone interact. energy: -0.956 local terms energy: -197.218160 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -44.598 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: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -475.078919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.078919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.078919 (E_RNA) where: Base-Base interactions energy: -297.229 where: short stacking energy: -145.593 Base-Backbone interact. energy: 0.471 local terms energy: -178.321136 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -28.026 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: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -534.511332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.511332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.511332 (E_RNA) where: Base-Base interactions energy: -341.576 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.473 local terms energy: -192.462246 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -29.492 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: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -401.750937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.750937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.750937 (E_RNA) where: Base-Base interactions energy: -246.575 where: short stacking energy: -125.774 Base-Backbone interact. energy: -0.726 local terms energy: -154.449696 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -30.629 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: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -332.903440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.903440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.903440 (E_RNA) where: Base-Base interactions energy: -171.750 where: short stacking energy: -92.427 Base-Backbone interact. energy: -0.526 local terms energy: -160.626908 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -11.842 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: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -266.811316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.811316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.811316 (E_RNA) where: Base-Base interactions energy: -123.877 where: short stacking energy: -90.679 Base-Backbone interact. energy: -3.324 local terms energy: -139.610879 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -217.946294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.946294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.946294 (E_RNA) where: Base-Base interactions energy: -84.575 where: short stacking energy: -48.826 Base-Backbone interact. energy: -1.934 local terms energy: -131.437036 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: 12.343 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: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -776.581637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.581637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.581637 (E_RNA) where: Base-Base interactions energy: -545.646 where: short stacking energy: -241.479 Base-Backbone interact. energy: 0.501 local terms energy: -231.436598 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -67.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -743.188302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.188302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.188302 (E_RNA) where: Base-Base interactions energy: -509.793 where: short stacking energy: -240.955 Base-Backbone interact. energy: 1.062 local terms energy: -234.457975 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -28.817 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -589.320020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.320020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.320020 (E_RNA) where: Base-Base interactions energy: -376.189 where: short stacking energy: -192.610 Base-Backbone interact. energy: 0.002 local terms energy: -213.133447 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -600.141767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.141767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.141767 (E_RNA) where: Base-Base interactions energy: -413.465 where: short stacking energy: -187.525 Base-Backbone interact. energy: 0.331 local terms energy: -187.007804 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -36.658 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: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -565.307304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.307304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307304 (E_RNA) where: Base-Base interactions energy: -366.423 where: short stacking energy: -193.541 Base-Backbone interact. energy: -0.560 local terms energy: -198.323889 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -510.888451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.888451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.888451 (E_RNA) where: Base-Base interactions energy: -316.577 where: short stacking energy: -166.250 Base-Backbone interact. energy: 1.234 local terms energy: -195.544912 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -356.514831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.514831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.514831 (E_RNA) where: Base-Base interactions energy: -191.378 where: short stacking energy: -111.284 Base-Backbone interact. energy: -0.091 local terms energy: -165.045604 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -21.063 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: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -318.793229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.793229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.793229 (E_RNA) where: Base-Base interactions energy: -168.820 where: short stacking energy: -101.146 Base-Backbone interact. energy: -0.812 local terms energy: -149.161178 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -237.353613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.353613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.353613 (E_RNA) where: Base-Base interactions energy: -109.055 where: short stacking energy: -78.879 Base-Backbone interact. energy: 0.070 local terms energy: -128.369129 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -249.385461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.385461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.385461 (E_RNA) where: Base-Base interactions energy: -122.966 where: short stacking energy: -78.981 Base-Backbone interact. energy: -0.486 local terms energy: -125.932998 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -1.650 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: 23 Temperature: 0.900000 Total energy: -773.805983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.805983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.805983 (E_RNA) where: Base-Base interactions energy: -535.600 where: short stacking energy: -237.029 Base-Backbone interact. energy: -0.505 local terms energy: -237.700794 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -65.668 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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -737.639327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.639327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.639327 (E_RNA) where: Base-Base interactions energy: -495.399 where: short stacking energy: -232.253 Base-Backbone interact. energy: -0.518 local terms energy: -241.722253 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -594.211731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.211731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.211731 (E_RNA) where: Base-Base interactions energy: -386.113 where: short stacking energy: -195.838 Base-Backbone interact. energy: -0.154 local terms energy: -207.944225 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -618.690193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.690193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.690193 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -177.994 Base-Backbone interact. energy: -0.748 local terms energy: -198.405458 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -524.416758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.416758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.416758 (E_RNA) where: Base-Base interactions energy: -327.118 where: short stacking energy: -153.956 Base-Backbone interact. energy: -1.336 local terms energy: -195.962528 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -518.944977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.944977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.944977 (E_RNA) where: Base-Base interactions energy: -342.813 where: short stacking energy: -144.033 Base-Backbone interact. energy: -0.695 local terms energy: -175.436871 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -40.614 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -29.930 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: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -420.577887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.577887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.577887 (E_RNA) where: Base-Base interactions energy: -238.336 where: short stacking energy: -141.895 Base-Backbone interact. energy: -1.201 local terms energy: -181.040607 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -30.446 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: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -288.457528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.457528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.457528 (E_RNA) where: Base-Base interactions energy: -136.960 where: short stacking energy: -90.048 Base-Backbone interact. energy: -0.452 local terms energy: -151.045605 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -8.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -282.104367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.104367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.104367 (E_RNA) where: Base-Base interactions energy: -141.695 where: short stacking energy: -86.786 Base-Backbone interact. energy: -0.343 local terms energy: -140.065619 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -11.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -211.645209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.645209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.645209 (E_RNA) where: Base-Base interactions energy: -81.057 where: short stacking energy: -70.360 Base-Backbone interact. energy: -0.493 local terms energy: -130.095468 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -779.161628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.161628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.161628 (E_RNA) where: Base-Base interactions energy: -530.766 where: short stacking energy: -238.787 Base-Backbone interact. energy: -1.330 local terms energy: -247.066125 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -73.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -741.844031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.844031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.844031 (E_RNA) where: Base-Base interactions energy: -507.671 where: short stacking energy: -238.448 Base-Backbone interact. energy: -0.473 local terms energy: -233.700071 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -28.678 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: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -591.464004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.464004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.464004 (E_RNA) where: Base-Base interactions energy: -381.247 where: short stacking energy: -197.003 Base-Backbone interact. energy: -1.194 local terms energy: -209.022822 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -643.430569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.430569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.430569 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -167.992 Base-Backbone interact. energy: -1.614 local terms energy: -215.829212 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -545.997465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.997465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.997465 (E_RNA) where: Base-Base interactions energy: -346.044 where: short stacking energy: -173.279 Base-Backbone interact. energy: -1.492 local terms energy: -198.462001 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -50.152 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: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -513.705755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.705755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.705755 (E_RNA) where: Base-Base interactions energy: -317.010 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.600 local terms energy: -196.095205 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -407.869924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.869924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.869924 (E_RNA) where: Base-Base interactions energy: -241.909 where: short stacking energy: -131.211 Base-Backbone interact. energy: -0.418 local terms energy: -165.543000 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -301.352247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.352247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.352247 (E_RNA) where: Base-Base interactions energy: -160.606 where: short stacking energy: -76.149 Base-Backbone interact. energy: -0.291 local terms energy: -140.455529 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -11.987 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: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -306.173566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.173566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.173566 (E_RNA) where: Base-Base interactions energy: -177.605 where: short stacking energy: -95.164 Base-Backbone interact. energy: -0.403 local terms energy: -128.165976 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -9.806 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: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -215.803647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.803647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.803647 (E_RNA) where: Base-Base interactions energy: -88.596 where: short stacking energy: -86.872 Base-Backbone interact. energy: -0.207 local terms energy: -127.000683 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -5.634 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: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -779.417250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.417250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.417250 (E_RNA) where: Base-Base interactions energy: -535.117 where: short stacking energy: -241.688 Base-Backbone interact. energy: -2.157 local terms energy: -242.142748 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -74.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -759.509778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.509778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.509778 (E_RNA) where: Base-Base interactions energy: -505.784 where: short stacking energy: -239.800 Base-Backbone interact. energy: -0.258 local terms energy: -253.467358 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -72.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -586.740752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.740752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.740752 (E_RNA) where: Base-Base interactions energy: -380.063 where: short stacking energy: -202.176 Base-Backbone interact. energy: -1.275 local terms energy: -205.402944 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -621.597817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.597817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.597817 (E_RNA) where: Base-Base interactions energy: -412.279 where: short stacking energy: -174.309 Base-Backbone interact. energy: -1.516 local terms energy: -207.803362 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -541.248696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.248696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.248696 (E_RNA) where: Base-Base interactions energy: -353.001 where: short stacking energy: -149.109 Base-Backbone interact. energy: 0.183 local terms energy: -188.431031 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -510.591782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.591782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.591782 (E_RNA) where: Base-Base interactions energy: -319.854 where: short stacking energy: -152.673 Base-Backbone interact. energy: 0.084 local terms energy: -190.821478 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -42.065 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: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -357.856930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.856930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.856930 (E_RNA) where: Base-Base interactions energy: -209.416 where: short stacking energy: -104.924 Base-Backbone interact. energy: -0.317 local terms energy: -148.123820 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -7.697 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: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -336.472888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.472888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.472888 (E_RNA) where: Base-Base interactions energy: -183.540 where: short stacking energy: -115.163 Base-Backbone interact. energy: 0.336 local terms energy: -153.268938 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -12.054 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: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -316.391970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.391970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.391970 (E_RNA) where: Base-Base interactions energy: -173.112 where: short stacking energy: -93.840 Base-Backbone interact. energy: -0.591 local terms energy: -142.688893 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -7.731 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: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -221.128027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.128027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.128027 (E_RNA) where: Base-Base interactions energy: -103.299 where: short stacking energy: -70.218 Base-Backbone interact. energy: 1.764 local terms energy: -119.593441 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -773.893458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.893458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.893458 (E_RNA) where: Base-Base interactions energy: -517.393 where: short stacking energy: -244.025 Base-Backbone interact. energy: -1.116 local terms energy: -255.384500 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -71.954 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: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -767.733049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.733049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.733049 (E_RNA) where: Base-Base interactions energy: -526.736 where: short stacking energy: -227.106 Base-Backbone interact. energy: -0.309 local terms energy: -240.688626 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -71.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -582.363524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.363524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.363524 (E_RNA) where: Base-Base interactions energy: -378.335 where: short stacking energy: -190.072 Base-Backbone interact. energy: -0.934 local terms energy: -203.095186 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -638.930280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.930280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.930280 (E_RNA) where: Base-Base interactions energy: -449.356 where: short stacking energy: -169.438 Base-Backbone interact. energy: 1.190 local terms energy: -190.763875 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -531.650101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.650101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.650101 (E_RNA) where: Base-Base interactions energy: -318.907 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.744 local terms energy: -211.998991 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -559.089432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.089432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.089432 (E_RNA) where: Base-Base interactions energy: -365.759 where: short stacking energy: -167.636 Base-Backbone interact. energy: -1.185 local terms energy: -192.145589 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -336.686738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.686738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.686738 (E_RNA) where: Base-Base interactions energy: -187.751 where: short stacking energy: -123.930 Base-Backbone interact. energy: 0.027 local terms energy: -148.962233 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -339.425540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.425540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.425540 (E_RNA) where: Base-Base interactions energy: -194.477 where: short stacking energy: -106.818 Base-Backbone interact. energy: -0.619 local terms energy: -144.329387 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -242.198120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.198120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.198120 (E_RNA) where: Base-Base interactions energy: -121.461 where: short stacking energy: -66.399 Base-Backbone interact. energy: 1.790 local terms energy: -122.526696 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: 1.095 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: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -282.326051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.326051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.326051 (E_RNA) where: Base-Base interactions energy: -154.644 where: short stacking energy: -84.310 Base-Backbone interact. energy: -0.690 local terms energy: -126.991982 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: 3.832 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: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -772.716888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.716888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.716888 (E_RNA) where: Base-Base interactions energy: -524.899 where: short stacking energy: -249.750 Base-Backbone interact. energy: -0.937 local terms energy: -246.880199 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -68.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -781.657168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.657168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.657168 (E_RNA) where: Base-Base interactions energy: -543.885 where: short stacking energy: -238.730 Base-Backbone interact. energy: -0.779 local terms energy: -236.993289 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -70.380 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: 27 Temperature: 1.000000 Total energy: -626.116343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.116343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.116343 (E_RNA) where: Base-Base interactions energy: -412.702 where: short stacking energy: -204.110 Base-Backbone interact. energy: -1.630 local terms energy: -211.784942 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -622.671536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.671536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.671536 (E_RNA) where: Base-Base interactions energy: -423.498 where: short stacking energy: -176.216 Base-Backbone interact. energy: 0.416 local terms energy: -199.589530 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -526.125834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.125834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.125834 (E_RNA) where: Base-Base interactions energy: -340.282 where: short stacking energy: -164.190 Base-Backbone interact. energy: 1.342 local terms energy: -187.184895 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -581.571716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.571716 (E_RNA) where: Base-Base interactions energy: -380.713 where: short stacking energy: -177.343 Base-Backbone interact. energy: -1.542 local terms energy: -199.316345 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -359.772016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.772016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.772016 (E_RNA) where: Base-Base interactions energy: -188.084 where: short stacking energy: -117.263 Base-Backbone interact. energy: -1.314 local terms energy: -170.374215 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -27.732 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: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -363.978190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.978190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.978190 (E_RNA) where: Base-Base interactions energy: -209.095 where: short stacking energy: -109.444 Base-Backbone interact. energy: -0.613 local terms energy: -154.270340 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -9.641 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: 27 Temperature: 1.300000 Total energy: -231.936064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.936064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.936064 (E_RNA) where: Base-Base interactions energy: -97.936 where: short stacking energy: -78.246 Base-Backbone interact. energy: -0.346 local terms energy: -133.653672 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -285.573859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.573859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.573859 (E_RNA) where: Base-Base interactions energy: -136.502 where: short stacking energy: -85.618 Base-Backbone interact. energy: -0.401 local terms energy: -148.671683 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -4.594 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: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -776.250863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.250863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.250863 (E_RNA) where: Base-Base interactions energy: -528.021 where: short stacking energy: -240.150 Base-Backbone interact. energy: -1.535 local terms energy: -246.694876 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -67.546 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: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -768.929052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.929052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.929052 (E_RNA) where: Base-Base interactions energy: -529.527 where: short stacking energy: -236.104 Base-Backbone interact. energy: -1.376 local terms energy: -238.025555 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -68.432 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: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -664.758488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.758488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.758488 (E_RNA) where: Base-Base interactions energy: -450.263 where: short stacking energy: -170.024 Base-Backbone interact. energy: 0.090 local terms energy: -214.585850 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -55.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -612.857659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.857659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.857659 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -205.228 Base-Backbone interact. energy: -0.830 local terms energy: -196.528392 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -37.980 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -568.843694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.843694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843694 (E_RNA) where: Base-Base interactions energy: -356.702 where: short stacking energy: -181.530 Base-Backbone interact. energy: -0.880 local terms energy: -211.261071 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -550.430349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.430349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.430349 (E_RNA) where: Base-Base interactions energy: -350.974 where: short stacking energy: -163.746 Base-Backbone interact. energy: -1.453 local terms energy: -198.003147 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -43.499 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: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -361.552546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.552546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.552546 (E_RNA) where: Base-Base interactions energy: -203.882 where: short stacking energy: -113.730 Base-Backbone interact. energy: -2.519 local terms energy: -155.150945 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -12.021 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: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -334.802236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.802236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.802236 (E_RNA) where: Base-Base interactions energy: -191.166 where: short stacking energy: -118.788 Base-Backbone interact. energy: -0.499 local terms energy: -143.137614 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -309.393538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.393538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.393538 (E_RNA) where: Base-Base interactions energy: -163.100 where: short stacking energy: -79.340 Base-Backbone interact. energy: -0.583 local terms energy: -145.710817 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -41.182 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -9.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -206.452241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.452241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.452241 (E_RNA) where: Base-Base interactions energy: -88.090 where: short stacking energy: -76.116 Base-Backbone interact. energy: -0.589 local terms energy: -117.772425 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: 0.537 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: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -773.057679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.057679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.057679 (E_RNA) where: Base-Base interactions energy: -519.786 where: short stacking energy: -239.053 Base-Backbone interact. energy: -1.315 local terms energy: -251.956411 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -70.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -754.666802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.666802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.666802 (E_RNA) where: Base-Base interactions energy: -518.905 where: short stacking energy: -234.139 Base-Backbone interact. energy: -1.053 local terms energy: -234.709040 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -62.797 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: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -694.711887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.711887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.711887 (E_RNA) where: Base-Base interactions energy: -489.568 where: short stacking energy: -200.534 Base-Backbone interact. energy: 2.769 local terms energy: -207.912583 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -49.266 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: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -609.667074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.667074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.667074 (E_RNA) where: Base-Base interactions energy: -394.161 where: short stacking energy: -185.711 Base-Backbone interact. energy: -0.749 local terms energy: -214.757266 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -55.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -587.534123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.534123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.534123 (E_RNA) where: Base-Base interactions energy: -378.897 where: short stacking energy: -189.972 Base-Backbone interact. energy: -0.575 local terms energy: -208.062061 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -546.193135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.193135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.193135 (E_RNA) where: Base-Base interactions energy: -361.534 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.443 local terms energy: -184.216286 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -382.380735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.380735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.380735 (E_RNA) where: Base-Base interactions energy: -216.291 where: short stacking energy: -110.323 Base-Backbone interact. energy: -1.299 local terms energy: -164.790949 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -321.515012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.515012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.515012 (E_RNA) where: Base-Base interactions energy: -166.128 where: short stacking energy: -114.039 Base-Backbone interact. energy: -0.395 local terms energy: -154.991502 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -320.273669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.273669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.273669 (E_RNA) where: Base-Base interactions energy: -174.186 where: short stacking energy: -93.066 Base-Backbone interact. energy: -0.814 local terms energy: -145.273579 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -220.652517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.652517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.652517 (E_RNA) where: Base-Base interactions energy: -90.656 where: short stacking energy: -81.748 Base-Backbone interact. energy: 0.746 local terms energy: -130.742763 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -794.779907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.779907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.779907 (E_RNA) where: Base-Base interactions energy: -553.911 where: short stacking energy: -249.177 Base-Backbone interact. energy: 1.248 local terms energy: -242.117232 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -70.479 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: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -743.184212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.184212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.184212 (E_RNA) where: Base-Base interactions energy: -513.339 where: short stacking energy: -243.904 Base-Backbone interact. energy: -0.023 local terms energy: -229.822739 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -696.507115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.507115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.507115 (E_RNA) where: Base-Base interactions energy: -485.931 where: short stacking energy: -186.917 Base-Backbone interact. energy: 0.909 local terms energy: -211.485032 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -628.284251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.284251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.284251 (E_RNA) where: Base-Base interactions energy: -411.754 where: short stacking energy: -187.534 Base-Backbone interact. energy: 0.714 local terms energy: -217.243915 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -55.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -601.150238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.150238 (E_RNA) where: Base-Base interactions energy: -400.128 where: short stacking energy: -195.009 Base-Backbone interact. energy: -3.192 local terms energy: -197.830019 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -50.110 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: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -553.382456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.382456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.382456 (E_RNA) where: Base-Base interactions energy: -365.356 where: short stacking energy: -161.668 Base-Backbone interact. energy: -1.179 local terms energy: -186.847832 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -369.777701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.777701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.777701 (E_RNA) where: Base-Base interactions energy: -213.615 where: short stacking energy: -120.643 Base-Backbone interact. energy: -0.447 local terms energy: -155.715789 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -20.495 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: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -352.232960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.232960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.232960 (E_RNA) where: Base-Base interactions energy: -176.872 where: short stacking energy: -106.929 Base-Backbone interact. energy: -0.550 local terms energy: -174.811045 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -28.124 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: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -224.280250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.280250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.280250 (E_RNA) where: Base-Base interactions energy: -95.669 where: short stacking energy: -63.599 Base-Backbone interact. energy: 0.816 local terms energy: -129.427739 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: 2.097 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: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -307.135665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.135665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.135665 (E_RNA) where: Base-Base interactions energy: -182.643 where: short stacking energy: -86.475 Base-Backbone interact. energy: -0.979 local terms energy: -123.513647 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -4.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -794.657735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.657735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.657735 (E_RNA) where: Base-Base interactions energy: -557.250 where: short stacking energy: -244.704 Base-Backbone interact. energy: -0.139 local terms energy: -237.268457 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -69.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -747.232315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.232315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.232315 (E_RNA) where: Base-Base interactions energy: -509.463 where: short stacking energy: -235.607 Base-Backbone interact. energy: -0.547 local terms energy: -237.222926 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -36.477 tors. eta vs tors. theta energy: -65.121 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: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -692.922782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.922782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.922782 (E_RNA) where: Base-Base interactions energy: -493.766 where: short stacking energy: -199.668 Base-Backbone interact. energy: 1.058 local terms energy: -200.214776 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -639.418031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.418031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.418031 (E_RNA) where: Base-Base interactions energy: -434.465 where: short stacking energy: -206.952 Base-Backbone interact. energy: -1.279 local terms energy: -203.674456 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -58.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -628.692333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.692333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.692333 (E_RNA) where: Base-Base interactions energy: -427.979 where: short stacking energy: -187.194 Base-Backbone interact. energy: -0.856 local terms energy: -199.857186 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -572.763121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.763121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.763121 (E_RNA) where: Base-Base interactions energy: -391.158 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.507 local terms energy: -181.098235 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -40.161 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: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -376.294002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.294002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.294002 (E_RNA) where: Base-Base interactions energy: -233.903 where: short stacking energy: -120.270 Base-Backbone interact. energy: 0.476 local terms energy: -142.867482 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -267.395603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.395603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.395603 (E_RNA) where: Base-Base interactions energy: -108.294 where: short stacking energy: -85.446 Base-Backbone interact. energy: -1.784 local terms energy: -157.317032 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -15.910 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: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -328.435734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.435734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.435734 (E_RNA) where: Base-Base interactions energy: -200.932 where: short stacking energy: -109.556 Base-Backbone interact. energy: 0.495 local terms energy: -127.998452 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -13.759 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: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -302.467612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.467612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.467612 (E_RNA) where: Base-Base interactions energy: -157.004 where: short stacking energy: -88.952 Base-Backbone interact. energy: -0.415 local terms energy: -145.048760 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -788.284343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.284343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.284343 (E_RNA) where: Base-Base interactions energy: -552.691 where: short stacking energy: -255.357 Base-Backbone interact. energy: -0.937 local terms energy: -234.656430 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -71.464 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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -742.826944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.826944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.826944 (E_RNA) where: Base-Base interactions energy: -504.904 where: short stacking energy: -237.515 Base-Backbone interact. energy: -0.386 local terms energy: -237.536985 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -63.668 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: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -666.240825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.240825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.240825 (E_RNA) where: Base-Base interactions energy: -449.995 where: short stacking energy: -192.836 Base-Backbone interact. energy: 1.199 local terms energy: -217.445217 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -48.708 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: 32 Temperature: 1.050000 Total energy: -657.955205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.955205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.955205 (E_RNA) where: Base-Base interactions energy: -443.583 where: short stacking energy: -194.264 Base-Backbone interact. energy: 1.210 local terms energy: -215.581912 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -56.150 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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -584.410830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.410830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.410830 (E_RNA) where: Base-Base interactions energy: -381.445 where: short stacking energy: -188.518 Base-Backbone interact. energy: -1.258 local terms energy: -201.707726 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -596.988686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.988686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.988686 (E_RNA) where: Base-Base interactions energy: -403.323 where: short stacking energy: -182.930 Base-Backbone interact. energy: -0.773 local terms energy: -192.892971 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -381.162144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.162144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.162144 (E_RNA) where: Base-Base interactions energy: -211.821 where: short stacking energy: -129.954 Base-Backbone interact. energy: -1.261 local terms energy: -168.080194 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -256.505045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.505045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.505045 (E_RNA) where: Base-Base interactions energy: -127.504 where: short stacking energy: -77.259 Base-Backbone interact. energy: -1.087 local terms energy: -127.914881 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: 4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -317.397416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.397416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.397416 (E_RNA) where: Base-Base interactions energy: -187.674 where: short stacking energy: -107.255 Base-Backbone interact. energy: -1.299 local terms energy: -128.423846 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -12.865 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: 32 Temperature: 1.350000 Total energy: -291.665848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.665848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.665848 (E_RNA) where: Base-Base interactions energy: -148.408 where: short stacking energy: -99.811 Base-Backbone interact. energy: -0.713 local terms energy: -142.545091 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -38.502 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -776.176667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.176667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.176667 (E_RNA) where: Base-Base interactions energy: -531.366 where: short stacking energy: -236.332 Base-Backbone interact. energy: -1.559 local terms energy: -243.252060 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -32.339 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: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -755.504035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.504035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.504035 (E_RNA) where: Base-Base interactions energy: -519.983 where: short stacking energy: -234.730 Base-Backbone interact. energy: -0.434 local terms energy: -235.087743 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -669.298827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.298827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.298827 (E_RNA) where: Base-Base interactions energy: -448.559 where: short stacking energy: -200.076 Base-Backbone interact. energy: -0.714 local terms energy: -220.025940 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -61.069 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -654.845280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.845280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.845280 (E_RNA) where: Base-Base interactions energy: -440.623 where: short stacking energy: -188.138 Base-Backbone interact. energy: 3.699 local terms energy: -217.920701 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -55.277 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -608.355995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.355995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.355995 (E_RNA) where: Base-Base interactions energy: -413.988 where: short stacking energy: -176.289 Base-Backbone interact. energy: -1.897 local terms energy: -192.471877 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -45.570 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -616.002234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.002234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.002234 (E_RNA) where: Base-Base interactions energy: -400.492 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.816 local terms energy: -214.694322 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -383.741249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.741249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.741249 (E_RNA) where: Base-Base interactions energy: -222.613 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.364 local terms energy: -160.764766 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -317.790752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.790752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.790752 (E_RNA) where: Base-Base interactions energy: -171.292 where: short stacking energy: -92.409 Base-Backbone interact. energy: 0.627 local terms energy: -147.125461 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -316.666539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.666539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.666539 (E_RNA) where: Base-Base interactions energy: -163.417 where: short stacking energy: -104.132 Base-Backbone interact. energy: -0.425 local terms energy: -152.824016 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -325.695527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.695527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.695527 (E_RNA) where: Base-Base interactions energy: -174.503 where: short stacking energy: -102.314 Base-Backbone interact. energy: 0.849 local terms energy: -152.041668 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -788.233793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.233793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.233793 (E_RNA) where: Base-Base interactions energy: -553.091 where: short stacking energy: -247.847 Base-Backbone interact. energy: -0.501 local terms energy: -234.641566 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -73.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -766.527261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.527261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.527261 (E_RNA) where: Base-Base interactions energy: -534.952 where: short stacking energy: -241.508 Base-Backbone interact. energy: -1.121 local terms energy: -230.453991 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -63.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -723.642630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.642630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.642630 (E_RNA) where: Base-Base interactions energy: -514.117 where: short stacking energy: -186.876 Base-Backbone interact. energy: 1.299 local terms energy: -210.824146 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -665.677487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.677487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.677487 (E_RNA) where: Base-Base interactions energy: -454.050 where: short stacking energy: -208.671 Base-Backbone interact. energy: -0.971 local terms energy: -210.656538 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -60.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -582.375276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.375276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.375276 (E_RNA) where: Base-Base interactions energy: -385.853 where: short stacking energy: -174.655 Base-Backbone interact. energy: -1.851 local terms energy: -194.671494 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -559.880909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.880909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.880909 (E_RNA) where: Base-Base interactions energy: -371.566 where: short stacking energy: -163.537 Base-Backbone interact. energy: -2.247 local terms energy: -186.067397 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -389.450936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.450936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.450936 (E_RNA) where: Base-Base interactions energy: -226.116 where: short stacking energy: -123.865 Base-Backbone interact. energy: 0.656 local terms energy: -163.991495 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -27.750 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: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -353.819911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.819911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.819911 (E_RNA) where: Base-Base interactions energy: -186.114 where: short stacking energy: -102.751 Base-Backbone interact. energy: -0.747 local terms energy: -166.958925 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -277.075757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.075757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.075757 (E_RNA) where: Base-Base interactions energy: -125.798 where: short stacking energy: -89.525 Base-Backbone interact. energy: -1.023 local terms energy: -150.254598 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -295.358922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.358922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.358922 (E_RNA) where: Base-Base interactions energy: -159.499 where: short stacking energy: -97.970 Base-Backbone interact. energy: 2.000 local terms energy: -137.859934 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -6.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -790.370674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.370674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.370674 (E_RNA) where: Base-Base interactions energy: -549.875 where: short stacking energy: -243.319 Base-Backbone interact. energy: 0.255 local terms energy: -240.750036 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -71.284 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: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -764.098089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.098089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.098089 (E_RNA) where: Base-Base interactions energy: -532.987 where: short stacking energy: -224.945 Base-Backbone interact. energy: -0.607 local terms energy: -230.504273 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -63.526 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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -709.047326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.047326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.047326 (E_RNA) where: Base-Base interactions energy: -494.420 where: short stacking energy: -197.625 Base-Backbone interact. energy: 0.378 local terms energy: -215.005545 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -622.890188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.890188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.890188 (E_RNA) where: Base-Base interactions energy: -410.290 where: short stacking energy: -183.116 Base-Backbone interact. energy: 0.993 local terms energy: -213.593593 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -39.734 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -603.009049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.009049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.009049 (E_RNA) where: Base-Base interactions energy: -391.307 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.518 local terms energy: -211.183734 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -44.569 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: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -574.202142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.202142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.202142 (E_RNA) where: Base-Base interactions energy: -389.526 where: short stacking energy: -173.449 Base-Backbone interact. energy: -0.626 local terms energy: -184.050366 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -34.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -421.016091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.016091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.016091 (E_RNA) where: Base-Base interactions energy: -250.033 where: short stacking energy: -126.516 Base-Backbone interact. energy: 2.910 local terms energy: -173.893098 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -340.453949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.453949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.453949 (E_RNA) where: Base-Base interactions energy: -188.970 where: short stacking energy: -101.248 Base-Backbone interact. energy: -0.686 local terms energy: -150.798693 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -12.556 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: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -285.709905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.709905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.709905 (E_RNA) where: Base-Base interactions energy: -143.229 where: short stacking energy: -71.836 Base-Backbone interact. energy: -1.263 local terms energy: -141.217676 where: bonds (distance) C4'-P energy: -36.402 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: 0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -287.092595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.092595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.092595 (E_RNA) where: Base-Base interactions energy: -161.331 where: short stacking energy: -91.077 Base-Backbone interact. energy: 1.267 local terms energy: -127.028422 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -13.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -780.505220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.505220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.505220 (E_RNA) where: Base-Base interactions energy: -537.173 where: short stacking energy: -244.825 Base-Backbone interact. energy: -1.360 local terms energy: -241.972645 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -69.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -769.392510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.392510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.392510 (E_RNA) where: Base-Base interactions energy: -538.029 where: short stacking energy: -225.965 Base-Backbone interact. energy: -1.339 local terms energy: -230.024687 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -65.686 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -700.809505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.809505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.809505 (E_RNA) where: Base-Base interactions energy: -500.981 where: short stacking energy: -200.661 Base-Backbone interact. energy: -1.283 local terms energy: -198.544615 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -657.135183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.135183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.135183 (E_RNA) where: Base-Base interactions energy: -449.388 where: short stacking energy: -202.990 Base-Backbone interact. energy: 2.863 local terms energy: -210.610446 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -597.822999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.822999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.822999 (E_RNA) where: Base-Base interactions energy: -405.445 where: short stacking energy: -168.193 Base-Backbone interact. energy: 1.312 local terms energy: -193.690217 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -584.426911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.426911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.426911 (E_RNA) where: Base-Base interactions energy: -401.400 where: short stacking energy: -176.255 Base-Backbone interact. energy: 1.011 local terms energy: -184.037989 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -404.386253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.386253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.386253 (E_RNA) where: Base-Base interactions energy: -242.121 where: short stacking energy: -112.196 Base-Backbone interact. energy: -1.488 local terms energy: -160.777051 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -22.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -331.892231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.892231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.892231 (E_RNA) where: Base-Base interactions energy: -172.166 where: short stacking energy: -87.337 Base-Backbone interact. energy: -0.504 local terms energy: -159.222095 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -15.178 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: 36 Temperature: 1.300000 Total energy: -334.431621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.431621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.431621 (E_RNA) where: Base-Base interactions energy: -188.781 where: short stacking energy: -96.310 Base-Backbone interact. energy: -0.706 local terms energy: -144.944337 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -261.695291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.695291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.695291 (E_RNA) where: Base-Base interactions energy: -138.593 where: short stacking energy: -89.517 Base-Backbone interact. energy: -1.959 local terms energy: -121.142863 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -774.442652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.442652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.442652 (E_RNA) where: Base-Base interactions energy: -548.470 where: short stacking energy: -244.087 Base-Backbone interact. energy: -0.318 local terms energy: -225.654660 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -67.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -775.971792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.971792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.971792 (E_RNA) where: Base-Base interactions energy: -545.420 where: short stacking energy: -238.852 Base-Backbone interact. energy: -0.685 local terms energy: -229.867069 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -66.739 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: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -706.683626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.683626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.683626 (E_RNA) where: Base-Base interactions energy: -480.781 where: short stacking energy: -209.573 Base-Backbone interact. energy: -1.447 local terms energy: -224.455595 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -57.558 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: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -651.486276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.486276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.486276 (E_RNA) where: Base-Base interactions energy: -429.951 where: short stacking energy: -208.476 Base-Backbone interact. energy: -3.012 local terms energy: -218.523538 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -47.820 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -55.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -617.787925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.787925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.787925 (E_RNA) where: Base-Base interactions energy: -425.253 where: short stacking energy: -198.132 Base-Backbone interact. energy: -0.455 local terms energy: -192.080452 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -52.217 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: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -555.898654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.898654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.898654 (E_RNA) where: Base-Base interactions energy: -374.039 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.265 local terms energy: -181.594298 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -31.005 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: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -439.710305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.710305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.710305 (E_RNA) where: Base-Base interactions energy: -276.276 where: short stacking energy: -132.051 Base-Backbone interact. energy: 8.542 local terms energy: -171.975957 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -392.312697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.312697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.312697 (E_RNA) where: Base-Base interactions energy: -235.737 where: short stacking energy: -140.828 Base-Backbone interact. energy: -0.631 local terms energy: -155.945387 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -23.236 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: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -339.458831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.458831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.458831 (E_RNA) where: Base-Base interactions energy: -196.825 where: short stacking energy: -113.271 Base-Backbone interact. energy: -0.626 local terms energy: -142.007290 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -17.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -212.724891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.724891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.724891 (E_RNA) where: Base-Base interactions energy: -88.880 where: short stacking energy: -88.880 Base-Backbone interact. energy: -0.313 local terms energy: -123.532415 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: 1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -782.298880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.298880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.298880 (E_RNA) where: Base-Base interactions energy: -536.616 where: short stacking energy: -233.955 Base-Backbone interact. energy: -0.943 local terms energy: -244.739929 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -71.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -757.475476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.475476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.475476 (E_RNA) where: Base-Base interactions energy: -511.368 where: short stacking energy: -230.962 Base-Backbone interact. energy: -1.336 local terms energy: -244.771366 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -63.662 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: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -709.168194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.168194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.168194 (E_RNA) where: Base-Base interactions energy: -497.031 where: short stacking energy: -207.633 Base-Backbone interact. energy: -0.939 local terms energy: -211.198275 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -57.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -666.671891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.671891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.671891 (E_RNA) where: Base-Base interactions energy: -447.553 where: short stacking energy: -189.080 Base-Backbone interact. energy: -1.968 local terms energy: -217.151374 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -54.037 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: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -580.181580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.181580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.181580 (E_RNA) where: Base-Base interactions energy: -394.474 where: short stacking energy: -183.356 Base-Backbone interact. energy: -0.495 local terms energy: -185.212557 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -558.307237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.307237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.307237 (E_RNA) where: Base-Base interactions energy: -378.701 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.262 local terms energy: -179.343990 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -418.832382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.832382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.832382 (E_RNA) where: Base-Base interactions energy: -243.686 where: short stacking energy: -121.785 Base-Backbone interact. energy: -0.350 local terms energy: -174.796584 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -353.578347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.578347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.578347 (E_RNA) where: Base-Base interactions energy: -216.155 where: short stacking energy: -106.820 Base-Backbone interact. energy: -2.491 local terms energy: -134.932885 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -305.242807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.242807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.242807 (E_RNA) where: Base-Base interactions energy: -177.461 where: short stacking energy: -84.525 Base-Backbone interact. energy: -1.045 local terms energy: -126.736781 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -11.612 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: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -216.589302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.589302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.589302 (E_RNA) where: Base-Base interactions energy: -98.213 where: short stacking energy: -72.662 Base-Backbone interact. energy: -1.847 local terms energy: -116.529989 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -794.626670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.626670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.626670 (E_RNA) where: Base-Base interactions energy: -557.028 where: short stacking energy: -244.073 Base-Backbone interact. energy: -1.031 local terms energy: -236.567841 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -766.108338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.108338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.108338 (E_RNA) where: Base-Base interactions energy: -537.172 where: short stacking energy: -235.099 Base-Backbone interact. energy: -2.061 local terms energy: -226.874750 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -64.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -711.979355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.979355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.979355 (E_RNA) where: Base-Base interactions energy: -492.466 where: short stacking energy: -200.601 Base-Backbone interact. energy: -3.511 local terms energy: -216.002419 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -662.396058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.396058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.396058 (E_RNA) where: Base-Base interactions energy: -449.269 where: short stacking energy: -194.075 Base-Backbone interact. energy: 0.820 local terms energy: -213.946602 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -54.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -609.694768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.694768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.694768 (E_RNA) where: Base-Base interactions energy: -406.069 where: short stacking energy: -187.125 Base-Backbone interact. energy: 2.328 local terms energy: -205.953057 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -582.826947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.826947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.826947 (E_RNA) where: Base-Base interactions energy: -389.671 where: short stacking energy: -161.397 Base-Backbone interact. energy: 1.845 local terms energy: -195.000612 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -34.706 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: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -377.630728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.630728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.630728 (E_RNA) where: Base-Base interactions energy: -212.834 where: short stacking energy: -112.069 Base-Backbone interact. energy: 0.678 local terms energy: -165.474837 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -18.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -355.352412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.352412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.352412 (E_RNA) where: Base-Base interactions energy: -200.846 where: short stacking energy: -114.605 Base-Backbone interact. energy: 4.746 local terms energy: -159.252901 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -330.988972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.988972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.988972 (E_RNA) where: Base-Base interactions energy: -192.358 where: short stacking energy: -123.576 Base-Backbone interact. energy: -0.953 local terms energy: -137.677959 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -16.900 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: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -211.939604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.939604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.939604 (E_RNA) where: Base-Base interactions energy: -80.122 where: short stacking energy: -69.464 Base-Backbone interact. energy: -0.204 local terms energy: -131.614018 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -793.063821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.063821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.063821 (E_RNA) where: Base-Base interactions energy: -548.854 where: short stacking energy: -234.813 Base-Backbone interact. energy: -0.496 local terms energy: -243.713585 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -791.979486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.979486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.979486 (E_RNA) where: Base-Base interactions energy: -543.992 where: short stacking energy: -251.422 Base-Backbone interact. energy: -0.107 local terms energy: -247.880879 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -72.868 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: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -713.654754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.654754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.654754 (E_RNA) where: Base-Base interactions energy: -499.121 where: short stacking energy: -210.115 Base-Backbone interact. energy: -1.698 local terms energy: -212.835661 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -61.009 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -660.139267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.139267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.139267 (E_RNA) where: Base-Base interactions energy: -450.730 where: short stacking energy: -195.890 Base-Backbone interact. energy: -0.130 local terms energy: -209.278588 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -55.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -588.404214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.404214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.404214 (E_RNA) where: Base-Base interactions energy: -397.088 where: short stacking energy: -173.174 Base-Backbone interact. energy: 2.351 local terms energy: -193.666627 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -549.596983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.596983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.596983 (E_RNA) where: Base-Base interactions energy: -368.965 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.932 local terms energy: -179.700145 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -27.405 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: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -416.434682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.434682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.434682 (E_RNA) where: Base-Base interactions energy: -258.937 where: short stacking energy: -120.953 Base-Backbone interact. energy: -0.965 local terms energy: -156.532744 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -364.108653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.108653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.108653 (E_RNA) where: Base-Base interactions energy: -230.263 where: short stacking energy: -113.837 Base-Backbone interact. energy: -0.585 local terms energy: -133.261100 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -8.480 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: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -326.296162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.296162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.296162 (E_RNA) where: Base-Base interactions energy: -171.734 where: short stacking energy: -88.590 Base-Backbone interact. energy: -0.210 local terms energy: -154.352584 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -13.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -212.704329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.704329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.704329 (E_RNA) where: Base-Base interactions energy: -77.597 where: short stacking energy: -77.218 Base-Backbone interact. energy: -0.148 local terms energy: -134.959233 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -20.321 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: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -807.336559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.336559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.336559 (E_RNA) where: Base-Base interactions energy: -557.149 where: short stacking energy: -245.431 Base-Backbone interact. energy: -0.950 local terms energy: -249.237185 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -67.956 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: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -774.951816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.951816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.951816 (E_RNA) where: Base-Base interactions energy: -530.785 where: short stacking energy: -232.444 Base-Backbone interact. energy: 0.756 local terms energy: -244.923105 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -72.493 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: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -704.865744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.865744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.865744 (E_RNA) where: Base-Base interactions energy: -489.146 where: short stacking energy: -205.457 Base-Backbone interact. energy: -0.978 local terms energy: -214.741855 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -51.293 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -657.354388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.354388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.354388 (E_RNA) where: Base-Base interactions energy: -447.522 where: short stacking energy: -196.345 Base-Backbone interact. energy: 0.044 local terms energy: -209.875638 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -610.665774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.665774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.665774 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -176.727 Base-Backbone interact. energy: -0.884 local terms energy: -214.818902 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -518.887539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.887539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.887539 (E_RNA) where: Base-Base interactions energy: -349.630 where: short stacking energy: -152.069 Base-Backbone interact. energy: 2.658 local terms energy: -171.915539 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -499.591182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.591182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.591182 (E_RNA) where: Base-Base interactions energy: -320.432 where: short stacking energy: -155.362 Base-Backbone interact. energy: -1.110 local terms energy: -178.049231 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -363.730834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.730834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.730834 (E_RNA) where: Base-Base interactions energy: -193.314 where: short stacking energy: -111.000 Base-Backbone interact. energy: -0.900 local terms energy: -169.516115 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -374.144568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.144568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.144568 (E_RNA) where: Base-Base interactions energy: -229.935 where: short stacking energy: -107.177 Base-Backbone interact. energy: -0.630 local terms energy: -143.579190 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -12.687 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: 41 Temperature: 1.350000 Total energy: -195.915949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.915949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.915949 (E_RNA) where: Base-Base interactions energy: -86.780 where: short stacking energy: -59.206 Base-Backbone interact. energy: 0.101 local terms energy: -109.236704 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: 8.484 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: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -810.029446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.029446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.029446 (E_RNA) where: Base-Base interactions energy: -556.072 where: short stacking energy: -253.653 Base-Backbone interact. energy: -0.823 local terms energy: -253.134906 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -72.236 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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -783.149458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.149458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.149458 (E_RNA) where: Base-Base interactions energy: -539.878 where: short stacking energy: -247.984 Base-Backbone interact. energy: -0.368 local terms energy: -242.902848 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -71.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -690.126645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.126645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.126645 (E_RNA) where: Base-Base interactions energy: -480.522 where: short stacking energy: -199.159 Base-Backbone interact. energy: -0.864 local terms energy: -208.741065 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -46.037 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: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -657.217949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.217949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.217949 (E_RNA) where: Base-Base interactions energy: -461.183 where: short stacking energy: -206.983 Base-Backbone interact. energy: -1.442 local terms energy: -194.593107 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -27.770 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: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -631.711448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.711448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.711448 (E_RNA) where: Base-Base interactions energy: -421.295 where: short stacking energy: -204.361 Base-Backbone interact. energy: -0.902 local terms energy: -209.515025 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -56.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -539.766345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.766345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.766345 (E_RNA) where: Base-Base interactions energy: -374.524 where: short stacking energy: -151.312 Base-Backbone interact. energy: -3.118 local terms energy: -162.124079 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -33.662 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: 42 Temperature: 1.200000 Total energy: -444.644737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.644737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.644737 (E_RNA) where: Base-Base interactions energy: -281.300 where: short stacking energy: -130.496 Base-Backbone interact. energy: 2.677 local terms energy: -166.021641 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -335.476945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.476945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.476945 (E_RNA) where: Base-Base interactions energy: -185.360 where: short stacking energy: -98.710 Base-Backbone interact. energy: 3.808 local terms energy: -153.925776 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -23.239 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: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -387.079013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.079013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.079013 (E_RNA) where: Base-Base interactions energy: -235.597 where: short stacking energy: -116.371 Base-Backbone interact. energy: 2.317 local terms energy: -153.798618 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -208.163337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.163337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.163337 (E_RNA) where: Base-Base interactions energy: -79.405 where: short stacking energy: -71.314 Base-Backbone interact. energy: -0.498 local terms energy: -128.260147 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -805.780281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.780281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.780281 (E_RNA) where: Base-Base interactions energy: -545.749 where: short stacking energy: -240.032 Base-Backbone interact. energy: -0.688 local terms energy: -259.342501 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -68.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -782.569289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.569289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.569289 (E_RNA) where: Base-Base interactions energy: -547.959 where: short stacking energy: -242.413 Base-Backbone interact. energy: 1.247 local terms energy: -235.857609 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -70.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -725.041984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.041984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.041984 (E_RNA) where: Base-Base interactions energy: -501.675 where: short stacking energy: -205.290 Base-Backbone interact. energy: -1.061 local terms energy: -222.306314 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -31.041 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: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -663.474567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.474567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.474567 (E_RNA) where: Base-Base interactions energy: -453.173 where: short stacking energy: -211.947 Base-Backbone interact. energy: 0.079 local terms energy: -210.379862 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -30.590 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: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -601.986849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.986849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.986849 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -191.507 Base-Backbone interact. energy: 2.407 local terms energy: -197.575505 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -528.715034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.715034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.715034 (E_RNA) where: Base-Base interactions energy: -359.739 where: short stacking energy: -148.388 Base-Backbone interact. energy: 0.555 local terms energy: -169.531397 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -28.853 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: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -405.747151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.747151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.747151 (E_RNA) where: Base-Base interactions energy: -230.136 where: short stacking energy: -139.926 Base-Backbone interact. energy: 2.007 local terms energy: -177.618294 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -353.975335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.975335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.975335 (E_RNA) where: Base-Base interactions energy: -207.490 where: short stacking energy: -111.488 Base-Backbone interact. energy: 0.682 local terms energy: -147.167134 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -22.202 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: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -354.574976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.574976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.574976 (E_RNA) where: Base-Base interactions energy: -212.259 where: short stacking energy: -114.466 Base-Backbone interact. energy: -0.926 local terms energy: -141.389907 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -21.142 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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -200.248182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.248182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.248182 (E_RNA) where: Base-Base interactions energy: -80.862 where: short stacking energy: -43.860 Base-Backbone interact. energy: -1.240 local terms energy: -118.146549 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: 16.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -788.997828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.997828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.997828 (E_RNA) where: Base-Base interactions energy: -548.238 where: short stacking energy: -234.605 Base-Backbone interact. energy: 0.259 local terms energy: -241.018787 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -64.983 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -773.348288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.348288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.348288 (E_RNA) where: Base-Base interactions energy: -532.246 where: short stacking energy: -252.679 Base-Backbone interact. energy: -0.313 local terms energy: -240.789237 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -77.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -721.102586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.102586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.102586 (E_RNA) where: Base-Base interactions energy: -514.408 where: short stacking energy: -218.453 Base-Backbone interact. energy: -1.769 local terms energy: -204.925316 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -51.974 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: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -643.234750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.234750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.234750 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -210.753 Base-Backbone interact. energy: -0.559 local terms energy: -211.712459 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -58.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -603.318881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.318881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.318881 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -188.426 Base-Backbone interact. energy: -0.512 local terms energy: -190.451375 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -551.945905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.945905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.945905 (E_RNA) where: Base-Base interactions energy: -367.103 where: short stacking energy: -164.834 Base-Backbone interact. energy: -1.153 local terms energy: -183.689271 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -429.190765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.190765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.190765 (E_RNA) where: Base-Base interactions energy: -265.752 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.477 local terms energy: -162.961638 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -24.437 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: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -342.367457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.367457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.367457 (E_RNA) where: Base-Base interactions energy: -201.143 where: short stacking energy: -114.457 Base-Backbone interact. energy: 0.870 local terms energy: -142.094639 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -13.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -354.345517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.345517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.345517 (E_RNA) where: Base-Base interactions energy: -182.647 where: short stacking energy: -105.738 Base-Backbone interact. energy: -1.128 local terms energy: -170.570736 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -209.455703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.455703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.455703 (E_RNA) where: Base-Base interactions energy: -95.376 where: short stacking energy: -80.575 Base-Backbone interact. energy: -0.673 local terms energy: -113.406753 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -11.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -788.594862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.594862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.594862 (E_RNA) where: Base-Base interactions energy: -551.301 where: short stacking energy: -235.410 Base-Backbone interact. energy: -0.372 local terms energy: -236.922028 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -32.803 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: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -766.493938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.493938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.493938 (E_RNA) where: Base-Base interactions energy: -513.731 where: short stacking energy: -235.175 Base-Backbone interact. energy: -0.708 local terms energy: -252.054936 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -75.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -709.586885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.586885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.586885 (E_RNA) where: Base-Base interactions energy: -489.678 where: short stacking energy: -202.138 Base-Backbone interact. energy: -0.545 local terms energy: -219.364177 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -54.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -658.499951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.499951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.499951 (E_RNA) where: Base-Base interactions energy: -446.026 where: short stacking energy: -213.448 Base-Backbone interact. energy: -0.846 local terms energy: -211.627852 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -64.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -568.062241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.062241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.062241 (E_RNA) where: Base-Base interactions energy: -365.849 where: short stacking energy: -173.700 Base-Backbone interact. energy: 1.499 local terms energy: -203.712739 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -551.975798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.975798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.975798 (E_RNA) where: Base-Base interactions energy: -363.178 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.908 local terms energy: -187.889639 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -414.478514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.478514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.478514 (E_RNA) where: Base-Base interactions energy: -249.538 where: short stacking energy: -133.145 Base-Backbone interact. energy: -0.597 local terms energy: -164.344275 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -26.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -393.188448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.188448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.188448 (E_RNA) where: Base-Base interactions energy: -248.344 where: short stacking energy: -118.551 Base-Backbone interact. energy: 0.816 local terms energy: -145.660890 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -14.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -358.795635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.795635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.795635 (E_RNA) where: Base-Base interactions energy: -200.087 where: short stacking energy: -124.168 Base-Backbone interact. energy: -0.539 local terms energy: -158.169164 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -27.231 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: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -248.351934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.351934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.351934 (E_RNA) where: Base-Base interactions energy: -129.214 where: short stacking energy: -71.255 Base-Backbone interact. energy: -1.585 local terms energy: -117.553007 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: 10.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -784.920164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.920164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.920164 (E_RNA) where: Base-Base interactions energy: -543.391 where: short stacking energy: -256.704 Base-Backbone interact. energy: -0.932 local terms energy: -240.597254 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -51.086 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -74.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -781.787752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.787752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.787752 (E_RNA) where: Base-Base interactions energy: -545.226 where: short stacking energy: -243.475 Base-Backbone interact. energy: -0.980 local terms energy: -235.581117 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -69.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -696.404654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.404654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.404654 (E_RNA) where: Base-Base interactions energy: -470.237 where: short stacking energy: -207.472 Base-Backbone interact. energy: -0.516 local terms energy: -225.651217 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -55.296 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: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -665.337034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.337034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.337034 (E_RNA) where: Base-Base interactions energy: -452.172 where: short stacking energy: -201.659 Base-Backbone interact. energy: 0.195 local terms energy: -213.360058 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -38.916 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -57.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -589.613878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.613878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.613878 (E_RNA) where: Base-Base interactions energy: -395.198 where: short stacking energy: -183.932 Base-Backbone interact. energy: -0.727 local terms energy: -193.689795 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -530.304216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.304216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.304216 (E_RNA) where: Base-Base interactions energy: -357.487 where: short stacking energy: -142.913 Base-Backbone interact. energy: 0.767 local terms energy: -173.584225 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -430.890875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.890875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.890875 (E_RNA) where: Base-Base interactions energy: -282.724 where: short stacking energy: -140.752 Base-Backbone interact. energy: -0.075 local terms energy: -148.092072 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -20.164 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: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -396.390407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.390407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.390407 (E_RNA) where: Base-Base interactions energy: -229.809 where: short stacking energy: -114.894 Base-Backbone interact. energy: -1.451 local terms energy: -165.129913 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -13.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -317.262066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.262066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.262066 (E_RNA) where: Base-Base interactions energy: -192.993 where: short stacking energy: -99.938 Base-Backbone interact. energy: 3.099 local terms energy: -127.368091 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -225.006144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.006144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.006144 (E_RNA) where: Base-Base interactions energy: -88.471 where: short stacking energy: -75.646 Base-Backbone interact. energy: -1.312 local terms energy: -135.223431 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -789.184175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.184175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.184175 (E_RNA) where: Base-Base interactions energy: -539.736 where: short stacking energy: -252.740 Base-Backbone interact. energy: -0.346 local terms energy: -249.102679 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -29.919 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: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -781.839591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.839591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.839591 (E_RNA) where: Base-Base interactions energy: -548.717 where: short stacking energy: -241.517 Base-Backbone interact. energy: -1.465 local terms energy: -231.658401 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -67.902 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: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -696.311130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.311130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.311130 (E_RNA) where: Base-Base interactions energy: -474.695 where: short stacking energy: -192.514 Base-Backbone interact. energy: -0.617 local terms energy: -220.999188 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -619.823370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.823370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.823370 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -187.139 Base-Backbone interact. energy: -1.244 local terms energy: -203.116630 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -47.199 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: 47 Temperature: 1.100000 Total energy: -621.109660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.109660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.109660 (E_RNA) where: Base-Base interactions energy: -408.858 where: short stacking energy: -192.298 Base-Backbone interact. energy: -0.507 local terms energy: -211.745438 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -535.120128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.120128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.120128 (E_RNA) where: Base-Base interactions energy: -360.024 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.355 local terms energy: -174.740886 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -405.022968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.022968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.022968 (E_RNA) where: Base-Base interactions energy: -246.680 where: short stacking energy: -111.019 Base-Backbone interact. energy: -2.185 local terms energy: -156.158233 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -9.894 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: 47 Temperature: 1.250000 Total energy: -393.330013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.330013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.330013 (E_RNA) where: Base-Base interactions energy: -243.466 where: short stacking energy: -132.400 Base-Backbone interact. energy: 0.722 local terms energy: -150.585296 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -331.052294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.052294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.052294 (E_RNA) where: Base-Base interactions energy: -171.609 where: short stacking energy: -97.808 Base-Backbone interact. energy: 0.697 local terms energy: -160.140107 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -227.637825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.637825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.637825 (E_RNA) where: Base-Base interactions energy: -108.176 where: short stacking energy: -59.627 Base-Backbone interact. energy: 2.262 local terms energy: -121.723640 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: 4.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -794.265959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.265959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.265959 (E_RNA) where: Base-Base interactions energy: -556.806 where: short stacking energy: -250.795 Base-Backbone interact. energy: 1.378 local terms energy: -238.838383 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -787.485953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.485953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.485953 (E_RNA) where: Base-Base interactions energy: -532.655 where: short stacking energy: -234.109 Base-Backbone interact. energy: -0.500 local terms energy: -254.331544 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -73.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -708.722710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.722710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.722710 (E_RNA) where: Base-Base interactions energy: -490.620 where: short stacking energy: -195.827 Base-Backbone interact. energy: -2.115 local terms energy: -215.987324 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -54.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -640.248332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.248332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.248332 (E_RNA) where: Base-Base interactions energy: -434.093 where: short stacking energy: -190.445 Base-Backbone interact. energy: 1.639 local terms energy: -207.795090 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -614.642371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.642371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.642371 (E_RNA) where: Base-Base interactions energy: -412.419 where: short stacking energy: -193.096 Base-Backbone interact. energy: -0.854 local terms energy: -201.369272 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -57.200 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: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -530.240670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.240670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.240670 (E_RNA) where: Base-Base interactions energy: -347.097 where: short stacking energy: -143.953 Base-Backbone interact. energy: -1.368 local terms energy: -181.775682 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -39.406 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: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -390.543665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.543665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.543665 (E_RNA) where: Base-Base interactions energy: -248.082 where: short stacking energy: -113.208 Base-Backbone interact. energy: 1.964 local terms energy: -144.425660 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -6.196 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: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -367.685970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.685970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.685970 (E_RNA) where: Base-Base interactions energy: -198.909 where: short stacking energy: -116.251 Base-Backbone interact. energy: 1.880 local terms energy: -170.657353 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -328.730464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.730464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.730464 (E_RNA) where: Base-Base interactions energy: -185.908 where: short stacking energy: -102.346 Base-Backbone interact. energy: -0.810 local terms energy: -142.012334 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -215.851885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.851885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.851885 (E_RNA) where: Base-Base interactions energy: -69.064 where: short stacking energy: -62.262 Base-Backbone interact. energy: 1.572 local terms energy: -148.359961 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -10.970 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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -785.739238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.739238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.739238 (E_RNA) where: Base-Base interactions energy: -539.994 where: short stacking energy: -239.194 Base-Backbone interact. energy: -0.066 local terms energy: -245.678760 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -67.016 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: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -742.744528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.744528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.744528 (E_RNA) where: Base-Base interactions energy: -531.935 where: short stacking energy: -213.154 Base-Backbone interact. energy: 1.600 local terms energy: -212.409294 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -768.368583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.368583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.368583 (E_RNA) where: Base-Base interactions energy: -530.259 where: short stacking energy: -237.291 Base-Backbone interact. energy: -1.739 local terms energy: -236.370725 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -71.477 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: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -638.287255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.287255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.287255 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -202.614 Base-Backbone interact. energy: -0.878 local terms energy: -200.856788 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -50.969 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: 49 Temperature: 1.100000 Total energy: -646.353456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.353456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.353456 (E_RNA) where: Base-Base interactions energy: -447.537 where: short stacking energy: -193.285 Base-Backbone interact. energy: 2.234 local terms energy: -201.050086 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -51.557 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: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -527.528972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.528972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.528972 (E_RNA) where: Base-Base interactions energy: -354.665 where: short stacking energy: -161.085 Base-Backbone interact. energy: -2.179 local terms energy: -170.684261 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -32.018 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: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -405.351577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.351577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.351577 (E_RNA) where: Base-Base interactions energy: -254.661 where: short stacking energy: -138.433 Base-Backbone interact. energy: -0.522 local terms energy: -150.168718 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -343.551884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.551884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.551884 (E_RNA) where: Base-Base interactions energy: -194.241 where: short stacking energy: -105.075 Base-Backbone interact. energy: -1.033 local terms energy: -148.277857 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -36.526 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -360.694325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.694325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.694325 (E_RNA) where: Base-Base interactions energy: -220.233 where: short stacking energy: -109.957 Base-Backbone interact. energy: -1.203 local terms energy: -139.258192 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -199.588535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.588535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.588535 (E_RNA) where: Base-Base interactions energy: -69.549 where: short stacking energy: -64.020 Base-Backbone interact. energy: -0.846 local terms energy: -129.193568 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -1.892 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: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -752.727569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.727569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.727569 (E_RNA) where: Base-Base interactions energy: -529.987 where: short stacking energy: -217.120 Base-Backbone interact. energy: -2.608 local terms energy: -220.132106 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -52.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -787.932076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.932076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.932076 (E_RNA) where: Base-Base interactions energy: -541.849 where: short stacking energy: -245.312 Base-Backbone interact. energy: 0.381 local terms energy: -246.464475 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -68.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -733.587743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.587743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.587743 (E_RNA) where: Base-Base interactions energy: -489.270 where: short stacking energy: -240.708 Base-Backbone interact. energy: 0.036 local terms energy: -244.353748 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -76.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -630.973299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.973299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.973299 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -189.499 Base-Backbone interact. energy: 1.318 local terms energy: -213.499955 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -636.475987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.475987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.475987 (E_RNA) where: Base-Base interactions energy: -429.047 where: short stacking energy: -202.861 Base-Backbone interact. energy: -1.192 local terms energy: -206.236676 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -47.515 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -555.893530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.893530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.893530 (E_RNA) where: Base-Base interactions energy: -371.265 where: short stacking energy: -166.036 Base-Backbone interact. energy: -1.024 local terms energy: -183.605409 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -396.066397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.066397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.066397 (E_RNA) where: Base-Base interactions energy: -218.491 where: short stacking energy: -111.227 Base-Backbone interact. energy: -0.463 local terms energy: -177.111799 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -379.418689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.418689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.418689 (E_RNA) where: Base-Base interactions energy: -236.718 where: short stacking energy: -106.548 Base-Backbone interact. energy: 0.302 local terms energy: -143.002550 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -303.046919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.046919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.046919 (E_RNA) where: Base-Base interactions energy: -157.906 where: short stacking energy: -99.682 Base-Backbone interact. energy: -0.478 local terms energy: -144.663087 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -15.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -192.462775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.462775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.462775 (E_RNA) where: Base-Base interactions energy: -72.344 where: short stacking energy: -61.608 Base-Backbone interact. energy: -1.446 local terms energy: -118.672982 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: 3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -772.793367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.793367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.793367 (E_RNA) where: Base-Base interactions energy: -544.329 where: short stacking energy: -220.138 Base-Backbone interact. energy: -1.303 local terms energy: -227.162025 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -56.036 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -762.295723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.295723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.295723 (E_RNA) where: Base-Base interactions energy: -510.308 where: short stacking energy: -244.065 Base-Backbone interact. energy: -1.038 local terms energy: -250.950015 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -73.554 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: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -770.440295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.440295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.440295 (E_RNA) where: Base-Base interactions energy: -530.175 where: short stacking energy: -222.905 Base-Backbone interact. energy: 1.712 local terms energy: -241.976546 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -65.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -670.965222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.965222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.965222 (E_RNA) where: Base-Base interactions energy: -463.958 where: short stacking energy: -205.852 Base-Backbone interact. energy: 1.257 local terms energy: -208.263869 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -644.774534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.774534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.774534 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -205.963 Base-Backbone interact. energy: -0.881 local terms energy: -210.882441 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -543.920356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.920356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.920356 (E_RNA) where: Base-Base interactions energy: -367.432 where: short stacking energy: -159.756 Base-Backbone interact. energy: -2.640 local terms energy: -173.848067 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -38.252 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: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -432.573367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.573367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.573367 (E_RNA) where: Base-Base interactions energy: -264.878 where: short stacking energy: -133.062 Base-Backbone interact. energy: -0.667 local terms energy: -167.029088 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -369.013832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.013832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.013832 (E_RNA) where: Base-Base interactions energy: -201.863 where: short stacking energy: -109.978 Base-Backbone interact. energy: -0.982 local terms energy: -166.169203 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -19.063 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: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -343.545788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.545788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.545788 (E_RNA) where: Base-Base interactions energy: -202.586 where: short stacking energy: -101.045 Base-Backbone interact. energy: 0.896 local terms energy: -141.855682 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -15.324 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: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -235.007721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.007721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.007721 (E_RNA) where: Base-Base interactions energy: -91.152 where: short stacking energy: -48.574 Base-Backbone interact. energy: -0.828 local terms energy: -143.028311 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: 4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -775.729362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.729362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.729362 (E_RNA) where: Base-Base interactions energy: -531.275 where: short stacking energy: -241.108 Base-Backbone interact. energy: -0.650 local terms energy: -243.804402 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -76.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -736.865221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.865221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.865221 (E_RNA) where: Base-Base interactions energy: -522.292 where: short stacking energy: -199.114 Base-Backbone interact. energy: -2.530 local terms energy: -212.043004 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -784.069070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.069070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.069070 (E_RNA) where: Base-Base interactions energy: -532.400 where: short stacking energy: -236.008 Base-Backbone interact. energy: 1.784 local terms energy: -253.452964 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -69.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -685.825455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.825455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.825455 (E_RNA) where: Base-Base interactions energy: -472.994 where: short stacking energy: -215.264 Base-Backbone interact. energy: 0.554 local terms energy: -213.385397 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -60.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -606.610123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.610123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.610123 (E_RNA) where: Base-Base interactions energy: -406.920 where: short stacking energy: -174.633 Base-Backbone interact. energy: 2.228 local terms energy: -201.917522 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -554.220921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.220921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.220921 (E_RNA) where: Base-Base interactions energy: -362.494 where: short stacking energy: -163.980 Base-Backbone interact. energy: -2.147 local terms energy: -189.580337 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -42.376 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: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -456.091323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.091323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.091323 (E_RNA) where: Base-Base interactions energy: -276.733 where: short stacking energy: -135.446 Base-Backbone interact. energy: 0.031 local terms energy: -179.389533 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -309.185858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.185858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.185858 (E_RNA) where: Base-Base interactions energy: -156.218 where: short stacking energy: -84.787 Base-Backbone interact. energy: -0.324 local terms energy: -152.644105 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -8.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -351.157211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.157211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.157211 (E_RNA) where: Base-Base interactions energy: -213.649 where: short stacking energy: -95.929 Base-Backbone interact. energy: -1.232 local terms energy: -136.276501 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -205.933461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.933461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.933461 (E_RNA) where: Base-Base interactions energy: -88.760 where: short stacking energy: -60.743 Base-Backbone interact. energy: -0.743 local terms energy: -116.430520 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -779.487720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.487720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.487720 (E_RNA) where: Base-Base interactions energy: -524.267 where: short stacking energy: -249.470 Base-Backbone interact. energy: -0.520 local terms energy: -254.700760 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -70.430 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -777.951187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.951187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.951187 (E_RNA) where: Base-Base interactions energy: -532.443 where: short stacking energy: -247.482 Base-Backbone interact. energy: -0.256 local terms energy: -245.251595 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -70.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -732.291560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.291560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.291560 (E_RNA) where: Base-Base interactions energy: -505.741 where: short stacking energy: -199.336 Base-Backbone interact. energy: -1.705 local terms energy: -224.845591 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -642.103281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.103281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.103281 (E_RNA) where: Base-Base interactions energy: -440.409 where: short stacking energy: -196.973 Base-Backbone interact. energy: -1.261 local terms energy: -200.433463 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -55.382 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: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -640.836786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.836786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.836786 (E_RNA) where: Base-Base interactions energy: -440.744 where: short stacking energy: -197.260 Base-Backbone interact. energy: -0.621 local terms energy: -199.471437 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -55.604 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: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -564.857272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.857272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.857272 (E_RNA) where: Base-Base interactions energy: -383.224 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.924 local terms energy: -180.709348 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -493.275625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.275625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.275625 (E_RNA) where: Base-Base interactions energy: -318.354 where: short stacking energy: -133.854 Base-Backbone interact. energy: -1.843 local terms energy: -173.078956 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -389.599468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.599468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.599468 (E_RNA) where: Base-Base interactions energy: -221.550 where: short stacking energy: -115.338 Base-Backbone interact. energy: -0.949 local terms energy: -167.099789 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -298.692075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.692075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.692075 (E_RNA) where: Base-Base interactions energy: -165.033 where: short stacking energy: -100.414 Base-Backbone interact. energy: -0.265 local terms energy: -133.394114 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -8.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -201.489609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.489609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.489609 (E_RNA) where: Base-Base interactions energy: -74.420 where: short stacking energy: -65.362 Base-Backbone interact. energy: -0.574 local terms energy: -126.495531 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: 7.294 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: 54 Temperature: 0.900000 Total energy: -780.458409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.458409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.458409 (E_RNA) where: Base-Base interactions energy: -530.465 where: short stacking energy: -240.151 Base-Backbone interact. energy: -0.497 local terms energy: -249.496396 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -71.308 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: 54 Temperature: 0.950000 Total energy: -777.454244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.454244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.454244 (E_RNA) where: Base-Base interactions energy: -541.293 where: short stacking energy: -243.098 Base-Backbone interact. energy: 1.086 local terms energy: -237.247488 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -65.643 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -737.935436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.935436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.935436 (E_RNA) where: Base-Base interactions energy: -519.296 where: short stacking energy: -208.054 Base-Backbone interact. energy: -2.892 local terms energy: -215.747480 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -636.601336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.601336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.601336 (E_RNA) where: Base-Base interactions energy: -430.438 where: short stacking energy: -195.554 Base-Backbone interact. energy: 0.071 local terms energy: -206.233807 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -592.947283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.947283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.947283 (E_RNA) where: Base-Base interactions energy: -399.067 where: short stacking energy: -177.415 Base-Backbone interact. energy: -0.628 local terms energy: -193.252098 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -536.215375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.215375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.215375 (E_RNA) where: Base-Base interactions energy: -341.022 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.669 local terms energy: -194.524315 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -531.992453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.992453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.992453 (E_RNA) where: Base-Base interactions energy: -343.859 where: short stacking energy: -148.707 Base-Backbone interact. energy: 0.619 local terms energy: -188.752713 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -372.249751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.249751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.249751 (E_RNA) where: Base-Base interactions energy: -218.027 where: short stacking energy: -114.754 Base-Backbone interact. energy: -0.352 local terms energy: -153.869959 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -26.544 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: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -224.876112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.876112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.876112 (E_RNA) where: Base-Base interactions energy: -93.022 where: short stacking energy: -76.391 Base-Backbone interact. energy: -0.774 local terms energy: -131.080914 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: 0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -264.157772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.157772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.157772 (E_RNA) where: Base-Base interactions energy: -133.083 where: short stacking energy: -88.333 Base-Backbone interact. energy: 2.614 local terms energy: -133.688429 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -785.586709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.586709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.586709 (E_RNA) where: Base-Base interactions energy: -534.213 where: short stacking energy: -256.079 Base-Backbone interact. energy: -0.077 local terms energy: -251.295771 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -70.134 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: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -785.093833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.093833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.093833 (E_RNA) where: Base-Base interactions energy: -546.408 where: short stacking energy: -238.570 Base-Backbone interact. energy: 0.466 local terms energy: -239.151664 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -64.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -717.562796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.562796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.562796 (E_RNA) where: Base-Base interactions energy: -516.008 where: short stacking energy: -203.369 Base-Backbone interact. energy: -2.885 local terms energy: -198.669585 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -55.165 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: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -613.663801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.663801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.663801 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -175.748 Base-Backbone interact. energy: -0.631 local terms energy: -212.385427 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -641.791050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.791050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.791050 (E_RNA) where: Base-Base interactions energy: -451.093 where: short stacking energy: -195.250 Base-Backbone interact. energy: -0.947 local terms energy: -189.751351 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -541.830855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.830855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.830855 (E_RNA) where: Base-Base interactions energy: -365.326 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.607 local terms energy: -175.898018 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -42.209 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: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -506.810031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.810031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.810031 (E_RNA) where: Base-Base interactions energy: -312.164 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.940 local terms energy: -193.706804 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -387.668266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.668266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.668266 (E_RNA) where: Base-Base interactions energy: -216.852 where: short stacking energy: -123.819 Base-Backbone interact. energy: -0.727 local terms energy: -170.089037 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -218.838914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.838914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.838914 (E_RNA) where: Base-Base interactions energy: -91.384 where: short stacking energy: -71.272 Base-Backbone interact. energy: -0.889 local terms energy: -126.566252 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -256.282849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.282849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.282849 (E_RNA) where: Base-Base interactions energy: -109.344 where: short stacking energy: -69.010 Base-Backbone interact. energy: -1.204 local terms energy: -145.734733 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -18.197 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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -776.528803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.528803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.528803 (E_RNA) where: Base-Base interactions energy: -527.110 where: short stacking energy: -253.350 Base-Backbone interact. energy: -0.761 local terms energy: -248.657770 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -74.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -781.735788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.735788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.735788 (E_RNA) where: Base-Base interactions energy: -543.249 where: short stacking energy: -241.244 Base-Backbone interact. energy: -0.628 local terms energy: -237.858612 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -67.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -714.893075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.893075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.893075 (E_RNA) where: Base-Base interactions energy: -491.829 where: short stacking energy: -193.926 Base-Backbone interact. energy: 1.966 local terms energy: -225.030208 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -56.806 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: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -622.683380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.683380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.683380 (E_RNA) where: Base-Base interactions energy: -409.386 where: short stacking energy: -193.355 Base-Backbone interact. energy: 0.513 local terms energy: -213.811050 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -49.471 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -622.072643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.072643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.072643 (E_RNA) where: Base-Base interactions energy: -421.592 where: short stacking energy: -190.098 Base-Backbone interact. energy: 0.760 local terms energy: -201.240278 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -51.572 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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -513.788089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.788089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.788089 (E_RNA) where: Base-Base interactions energy: -317.793 where: short stacking energy: -141.556 Base-Backbone interact. energy: -1.502 local terms energy: -194.492907 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -517.395861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.395861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.395861 (E_RNA) where: Base-Base interactions energy: -333.817 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.032 local terms energy: -183.547462 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -364.909748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.909748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.909748 (E_RNA) where: Base-Base interactions energy: -209.990 where: short stacking energy: -114.479 Base-Backbone interact. energy: -1.184 local terms energy: -153.735502 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -293.793861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.793861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.793861 (E_RNA) where: Base-Base interactions energy: -148.103 where: short stacking energy: -95.496 Base-Backbone interact. energy: 0.783 local terms energy: -146.473452 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -11.974 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: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -211.072614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.072614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.072614 (E_RNA) where: Base-Base interactions energy: -94.516 where: short stacking energy: -50.880 Base-Backbone interact. energy: -1.681 local terms energy: -114.875963 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: 6.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -781.792743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.792743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.792743 (E_RNA) where: Base-Base interactions energy: -518.964 where: short stacking energy: -252.575 Base-Backbone interact. energy: -0.213 local terms energy: -262.616079 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -36.229 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: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -793.036582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.036582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.036582 (E_RNA) where: Base-Base interactions energy: -553.899 where: short stacking energy: -225.479 Base-Backbone interact. energy: -0.067 local terms energy: -239.071528 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -729.566416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.566416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.566416 (E_RNA) where: Base-Base interactions energy: -496.819 where: short stacking energy: -211.691 Base-Backbone interact. energy: -3.033 local terms energy: -229.714656 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -60.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -632.652779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.652779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.652779 (E_RNA) where: Base-Base interactions energy: -423.655 where: short stacking energy: -197.099 Base-Backbone interact. energy: -0.381 local terms energy: -208.616147 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -53.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -590.625363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.625363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.625363 (E_RNA) where: Base-Base interactions energy: -394.450 where: short stacking energy: -187.232 Base-Backbone interact. energy: 0.295 local terms energy: -196.470404 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -577.245996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.245996 (E_RNA) where: Base-Base interactions energy: -384.576 where: short stacking energy: -185.588 Base-Backbone interact. energy: -0.067 local terms energy: -192.602770 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -491.622388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.622388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.622388 (E_RNA) where: Base-Base interactions energy: -317.975 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.931 local terms energy: -172.715572 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -290.470296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.470296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.470296 (E_RNA) where: Base-Base interactions energy: -144.711 where: short stacking energy: -93.684 Base-Backbone interact. energy: -0.766 local terms energy: -144.993174 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -365.436199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.436199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.436199 (E_RNA) where: Base-Base interactions energy: -221.663 where: short stacking energy: -96.955 Base-Backbone interact. energy: -0.021 local terms energy: -143.752453 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -7.115 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: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -248.464106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.464106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.464106 (E_RNA) where: Base-Base interactions energy: -123.254 where: short stacking energy: -86.433 Base-Backbone interact. energy: 1.721 local terms energy: -126.930671 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -800.803590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.803590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.803590 (E_RNA) where: Base-Base interactions energy: -550.284 where: short stacking energy: -240.269 Base-Backbone interact. energy: -0.639 local terms energy: -249.881076 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -68.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -767.657791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.657791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.657791 (E_RNA) where: Base-Base interactions energy: -515.513 where: short stacking energy: -259.449 Base-Backbone interact. energy: -0.961 local terms energy: -251.183633 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -79.418 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: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -720.273308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.273308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.273308 (E_RNA) where: Base-Base interactions energy: -503.803 where: short stacking energy: -204.630 Base-Backbone interact. energy: -0.623 local terms energy: -215.846840 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -654.486469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.486469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.486469 (E_RNA) where: Base-Base interactions energy: -450.253 where: short stacking energy: -198.991 Base-Backbone interact. energy: 0.203 local terms energy: -204.436626 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -49.898 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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -617.679794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.679794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.679794 (E_RNA) where: Base-Base interactions energy: -411.784 where: short stacking energy: -179.767 Base-Backbone interact. energy: 1.108 local terms energy: -207.003550 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -552.953345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.953345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.953345 (E_RNA) where: Base-Base interactions energy: -372.983 where: short stacking energy: -168.215 Base-Backbone interact. energy: 0.136 local terms energy: -180.106168 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -33.572 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: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -501.581144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.581144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.581144 (E_RNA) where: Base-Base interactions energy: -342.713 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.647 local terms energy: -158.221453 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -30.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -280.332247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.332247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.332247 (E_RNA) where: Base-Base interactions energy: -135.396 where: short stacking energy: -78.440 Base-Backbone interact. energy: -0.677 local terms energy: -144.259372 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -377.844009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.844009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.844009 (E_RNA) where: Base-Base interactions energy: -237.122 where: short stacking energy: -102.852 Base-Backbone interact. energy: 1.194 local terms energy: -141.916543 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -236.445319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.445319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.445319 (E_RNA) where: Base-Base interactions energy: -90.075 where: short stacking energy: -59.278 Base-Backbone interact. energy: 0.014 local terms energy: -146.384382 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -780.058620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.058620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.058620 (E_RNA) where: Base-Base interactions energy: -537.080 where: short stacking energy: -229.151 Base-Backbone interact. energy: 1.089 local terms energy: -244.067824 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -63.907 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -780.691432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.691432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.691432 (E_RNA) where: Base-Base interactions energy: -531.890 where: short stacking energy: -254.763 Base-Backbone interact. energy: -0.395 local terms energy: -248.405699 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -76.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -733.559303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.559303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.559303 (E_RNA) where: Base-Base interactions energy: -519.451 where: short stacking energy: -208.603 Base-Backbone interact. energy: -1.338 local terms energy: -212.770441 where: bonds (distance) C4'-P energy: -45.068 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -56.092 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: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -641.195350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.195350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.195350 (E_RNA) where: Base-Base interactions energy: -415.792 where: short stacking energy: -176.653 Base-Backbone interact. energy: -4.325 local terms energy: -221.077823 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -618.542791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.542791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.542791 (E_RNA) where: Base-Base interactions energy: -418.438 where: short stacking energy: -179.756 Base-Backbone interact. energy: 0.000 local terms energy: -200.104858 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -533.239710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.239710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.239710 (E_RNA) where: Base-Base interactions energy: -347.377 where: short stacking energy: -166.950 Base-Backbone interact. energy: 1.702 local terms energy: -187.564784 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -515.135222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.135222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.135222 (E_RNA) where: Base-Base interactions energy: -337.592 where: short stacking energy: -146.786 Base-Backbone interact. energy: 1.764 local terms energy: -179.307102 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -30.849 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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -351.642056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.642056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.642056 (E_RNA) where: Base-Base interactions energy: -209.243 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.559 local terms energy: -141.839103 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -282.709113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.709113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.709113 (E_RNA) where: Base-Base interactions energy: -144.806 where: short stacking energy: -76.378 Base-Backbone interact. energy: 0.372 local terms energy: -138.275706 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -4.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -284.798058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.798058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.798058 (E_RNA) where: Base-Base interactions energy: -159.149 where: short stacking energy: -83.379 Base-Backbone interact. energy: 1.403 local terms energy: -127.052717 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -0.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -797.592454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.592454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.592454 (E_RNA) where: Base-Base interactions energy: -535.183 where: short stacking energy: -247.044 Base-Backbone interact. energy: -0.110 local terms energy: -262.299524 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -79.382 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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -762.257455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.257455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.257455 (E_RNA) where: Base-Base interactions energy: -532.914 where: short stacking energy: -235.109 Base-Backbone interact. energy: -0.555 local terms energy: -228.788614 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -67.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -716.360460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.360460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.360460 (E_RNA) where: Base-Base interactions energy: -496.288 where: short stacking energy: -204.120 Base-Backbone interact. energy: -0.245 local terms energy: -219.828050 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -624.800725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.800725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.800725 (E_RNA) where: Base-Base interactions energy: -417.525 where: short stacking energy: -184.855 Base-Backbone interact. energy: -0.674 local terms energy: -206.601675 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -49.272 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: 60 Temperature: 1.100000 Total energy: -602.033784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.033784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.033784 (E_RNA) where: Base-Base interactions energy: -402.398 where: short stacking energy: -182.903 Base-Backbone interact. energy: -0.335 local terms energy: -199.300086 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -510.753030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.753030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.753030 (E_RNA) where: Base-Base interactions energy: -338.136 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.468 local terms energy: -172.148996 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -27.798 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: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -534.894816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.894816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.894816 (E_RNA) where: Base-Base interactions energy: -341.138 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.214 local terms energy: -193.542640 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -38.398 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: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -366.378522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.378522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.378522 (E_RNA) where: Base-Base interactions energy: -217.842 where: short stacking energy: -110.200 Base-Backbone interact. energy: -1.405 local terms energy: -147.131529 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -295.790663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.790663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.790663 (E_RNA) where: Base-Base interactions energy: -148.022 where: short stacking energy: -95.620 Base-Backbone interact. energy: -0.791 local terms energy: -146.978473 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -289.766600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.766600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.766600 (E_RNA) where: Base-Base interactions energy: -157.063 where: short stacking energy: -97.884 Base-Backbone interact. energy: 0.395 local terms energy: -133.099162 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -784.353922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.353922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.353922 (E_RNA) where: Base-Base interactions energy: -541.706 where: short stacking energy: -237.876 Base-Backbone interact. energy: 0.178 local terms energy: -242.825479 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -76.403 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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -787.535835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.535835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.535835 (E_RNA) where: Base-Base interactions energy: -556.400 where: short stacking energy: -238.677 Base-Backbone interact. energy: 1.274 local terms energy: -232.410124 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -68.103 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: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -706.238138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.238138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.238138 (E_RNA) where: Base-Base interactions energy: -492.554 where: short stacking energy: -196.841 Base-Backbone interact. energy: -1.430 local terms energy: -212.254491 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -608.458502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.458502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.458502 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -182.357 Base-Backbone interact. energy: 0.606 local terms energy: -202.800833 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -627.561541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.561541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.561541 (E_RNA) where: Base-Base interactions energy: -420.427 where: short stacking energy: -201.808 Base-Backbone interact. energy: -0.206 local terms energy: -206.928961 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -54.718 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: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -564.127307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.127307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.127307 (E_RNA) where: Base-Base interactions energy: -384.787 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.698 local terms energy: -178.642343 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -449.328976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.328976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.328976 (E_RNA) where: Base-Base interactions energy: -284.467 where: short stacking energy: -133.775 Base-Backbone interact. energy: -0.488 local terms energy: -164.373576 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -382.005415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.005415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.005415 (E_RNA) where: Base-Base interactions energy: -216.588 where: short stacking energy: -92.057 Base-Backbone interact. energy: -0.427 local terms energy: -164.990779 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -247.025876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.025876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.025876 (E_RNA) where: Base-Base interactions energy: -134.035 where: short stacking energy: -96.980 Base-Backbone interact. energy: -1.367 local terms energy: -111.623871 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -4.438 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: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -277.104601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.104601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.104601 (E_RNA) where: Base-Base interactions energy: -150.722 where: short stacking energy: -95.562 Base-Backbone interact. energy: -1.021 local terms energy: -125.361615 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -13.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -794.057225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.057225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.057225 (E_RNA) where: Base-Base interactions energy: -550.740 where: short stacking energy: -238.794 Base-Backbone interact. energy: -1.581 local terms energy: -241.736262 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -69.831 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: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -764.216159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.216159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.216159 (E_RNA) where: Base-Base interactions energy: -513.662 where: short stacking energy: -232.827 Base-Backbone interact. energy: -0.819 local terms energy: -249.734842 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -32.264 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: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -707.092816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.092816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.092816 (E_RNA) where: Base-Base interactions energy: -496.567 where: short stacking energy: -203.776 Base-Backbone interact. energy: -0.690 local terms energy: -209.836254 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -55.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -628.357663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.357663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.357663 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -201.916 Base-Backbone interact. energy: -0.093 local terms energy: -208.841284 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -48.336 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: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -609.224297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.224297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.224297 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -195.518 Base-Backbone interact. energy: -1.659 local terms energy: -216.633417 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -56.531 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: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -548.443398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.443398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.443398 (E_RNA) where: Base-Base interactions energy: -349.910 where: short stacking energy: -167.726 Base-Backbone interact. energy: -1.659 local terms energy: -196.874379 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -472.237177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.237177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.237177 (E_RNA) where: Base-Base interactions energy: -295.441 where: short stacking energy: -144.454 Base-Backbone interact. energy: -2.197 local terms energy: -174.599621 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -35.067 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -405.937253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.937253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.937253 (E_RNA) where: Base-Base interactions energy: -237.626 where: short stacking energy: -124.081 Base-Backbone interact. energy: -0.310 local terms energy: -168.001620 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -28.706 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: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -326.909112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.909112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.909112 (E_RNA) where: Base-Base interactions energy: -162.104 where: short stacking energy: -89.807 Base-Backbone interact. energy: 0.757 local terms energy: -165.562109 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -19.635 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: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -208.211497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.211497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.211497 (E_RNA) where: Base-Base interactions energy: -83.960 where: short stacking energy: -80.286 Base-Backbone interact. energy: -0.347 local terms energy: -123.903986 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: 3.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -789.647406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.647406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.647406 (E_RNA) where: Base-Base interactions energy: -540.551 where: short stacking energy: -232.625 Base-Backbone interact. energy: -0.996 local terms energy: -248.100728 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -64.175 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: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -785.249012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.249012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.249012 (E_RNA) where: Base-Base interactions energy: -522.838 where: short stacking energy: -227.892 Base-Backbone interact. energy: -0.794 local terms energy: -261.617700 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -74.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -690.936248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.936248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.936248 (E_RNA) where: Base-Base interactions energy: -464.359 where: short stacking energy: -197.904 Base-Backbone interact. energy: -2.491 local terms energy: -224.087147 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -57.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -614.696867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.696867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.696867 (E_RNA) where: Base-Base interactions energy: -405.072 where: short stacking energy: -174.539 Base-Backbone interact. energy: 4.445 local terms energy: -214.070344 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -560.641562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.641562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.641562 (E_RNA) where: Base-Base interactions energy: -357.385 where: short stacking energy: -177.557 Base-Backbone interact. energy: -0.544 local terms energy: -202.712733 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -39.507 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: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -565.872445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.872445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.872445 (E_RNA) where: Base-Base interactions energy: -371.264 where: short stacking energy: -153.224 Base-Backbone interact. energy: -1.324 local terms energy: -193.284514 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -524.467637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.467637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.467637 (E_RNA) where: Base-Base interactions energy: -325.213 where: short stacking energy: -171.034 Base-Backbone interact. energy: 0.617 local terms energy: -199.871057 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -28.203 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -417.946005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.946005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.946005 (E_RNA) where: Base-Base interactions energy: -263.877 where: short stacking energy: -127.236 Base-Backbone interact. energy: -0.165 local terms energy: -153.904684 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -22.536 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: 63 Temperature: 1.300000 Total energy: -300.689679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.689679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.689679 (E_RNA) where: Base-Base interactions energy: -157.795 where: short stacking energy: -112.673 Base-Backbone interact. energy: 0.644 local terms energy: -143.538369 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -212.076210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.076210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.076210 (E_RNA) where: Base-Base interactions energy: -84.943 where: short stacking energy: -65.444 Base-Backbone interact. energy: -0.022 local terms energy: -127.110854 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -51.362 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: 8.744 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: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -795.463434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.463434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.463434 (E_RNA) where: Base-Base interactions energy: -546.214 where: short stacking energy: -239.367 Base-Backbone interact. energy: -0.564 local terms energy: -248.685184 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -65.639 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: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -789.828421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.828421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.828421 (E_RNA) where: Base-Base interactions energy: -552.102 where: short stacking energy: -236.402 Base-Backbone interact. energy: -0.666 local terms energy: -237.059522 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -66.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -705.524233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.524233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.524233 (E_RNA) where: Base-Base interactions energy: -480.915 where: short stacking energy: -205.073 Base-Backbone interact. energy: -2.597 local terms energy: -222.011937 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -54.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -625.515468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.515468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.515468 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -183.332 Base-Backbone interact. energy: 0.081 local terms energy: -204.550583 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -47.472 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: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -582.580617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.580617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.580617 (E_RNA) where: Base-Base interactions energy: -391.464 where: short stacking energy: -165.364 Base-Backbone interact. energy: -1.080 local terms energy: -190.036662 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -566.691670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.691670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.691670 (E_RNA) where: Base-Base interactions energy: -386.055 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.381 local terms energy: -180.256096 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -26.421 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: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -538.032602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.032602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.032602 (E_RNA) where: Base-Base interactions energy: -346.143 where: short stacking energy: -169.751 Base-Backbone interact. energy: -1.309 local terms energy: -190.581102 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -404.777288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.777288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.777288 (E_RNA) where: Base-Base interactions energy: -243.595 where: short stacking energy: -92.577 Base-Backbone interact. energy: -2.049 local terms energy: -159.133479 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -14.325 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: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -314.223161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.223161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.223161 (E_RNA) where: Base-Base interactions energy: -160.781 where: short stacking energy: -99.088 Base-Backbone interact. energy: -0.579 local terms energy: -152.863442 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -12.799 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: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -210.973425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.973425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.973425 (E_RNA) where: Base-Base interactions energy: -87.034 where: short stacking energy: -72.393 Base-Backbone interact. energy: -2.427 local terms energy: -121.511815 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -789.314056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.314056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.314056 (E_RNA) where: Base-Base interactions energy: -546.408 where: short stacking energy: -238.652 Base-Backbone interact. energy: -0.690 local terms energy: -242.215997 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -61.934 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: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -783.324466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.324466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.324466 (E_RNA) where: Base-Base interactions energy: -541.061 where: short stacking energy: -245.034 Base-Backbone interact. energy: -1.565 local terms energy: -240.698947 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -73.292 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: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -697.178506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.178506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.178506 (E_RNA) where: Base-Base interactions energy: -480.526 where: short stacking energy: -198.773 Base-Backbone interact. energy: -0.761 local terms energy: -215.891215 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -626.042720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.042720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.042720 (E_RNA) where: Base-Base interactions energy: -418.705 where: short stacking energy: -193.080 Base-Backbone interact. energy: -1.177 local terms energy: -206.160046 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -623.043232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.043232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.043232 (E_RNA) where: Base-Base interactions energy: -416.696 where: short stacking energy: -188.255 Base-Backbone interact. energy: -0.565 local terms energy: -205.782596 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -578.285568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.285568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.285568 (E_RNA) where: Base-Base interactions energy: -387.578 where: short stacking energy: -186.178 Base-Backbone interact. energy: 0.162 local terms energy: -190.869028 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -40.093 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -490.673421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.673421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.673421 (E_RNA) where: Base-Base interactions energy: -316.537 where: short stacking energy: -157.130 Base-Backbone interact. energy: -2.259 local terms energy: -171.876836 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -40.721 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: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -405.932999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.932999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.932999 (E_RNA) where: Base-Base interactions energy: -236.658 where: short stacking energy: -125.483 Base-Backbone interact. energy: -0.876 local terms energy: -168.398311 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -312.254649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.254649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.254649 (E_RNA) where: Base-Base interactions energy: -166.545 where: short stacking energy: -84.739 Base-Backbone interact. energy: 1.408 local terms energy: -147.117703 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -41.603 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -214.933750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.933750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.933750 (E_RNA) where: Base-Base interactions energy: -77.772 where: short stacking energy: -77.092 Base-Backbone interact. energy: 2.296 local terms energy: -139.458153 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -804.179360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.179360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.179360 (E_RNA) where: Base-Base interactions energy: -557.684 where: short stacking energy: -251.011 Base-Backbone interact. energy: -0.654 local terms energy: -245.841985 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -71.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -785.176057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.176057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.176057 (E_RNA) where: Base-Base interactions energy: -554.351 where: short stacking energy: -230.087 Base-Backbone interact. energy: -0.172 local terms energy: -230.653438 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -60.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -676.761276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.761276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.761276 (E_RNA) where: Base-Base interactions energy: -485.920 where: short stacking energy: -188.270 Base-Backbone interact. energy: -0.921 local terms energy: -189.919983 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -55.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -628.048526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.048526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.048526 (E_RNA) where: Base-Base interactions energy: -419.609 where: short stacking energy: -190.238 Base-Backbone interact. energy: -0.706 local terms energy: -207.733234 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -54.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -607.579846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.579846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.579846 (E_RNA) where: Base-Base interactions energy: -416.373 where: short stacking energy: -180.526 Base-Backbone interact. energy: -1.896 local terms energy: -189.310245 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -46.128 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: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -575.014033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.014033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.014033 (E_RNA) where: Base-Base interactions energy: -384.361 where: short stacking energy: -174.660 Base-Backbone interact. energy: 0.435 local terms energy: -191.087520 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -456.377909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.377909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.377909 (E_RNA) where: Base-Base interactions energy: -274.888 where: short stacking energy: -133.652 Base-Backbone interact. energy: 0.226 local terms energy: -181.715792 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -27.359 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: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -401.144463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.144463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.144463 (E_RNA) where: Base-Base interactions energy: -252.110 where: short stacking energy: -131.347 Base-Backbone interact. energy: 0.653 local terms energy: -149.687237 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -286.823595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.823595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.823595 (E_RNA) where: Base-Base interactions energy: -147.544 where: short stacking energy: -78.757 Base-Backbone interact. energy: -0.540 local terms energy: -138.739717 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -221.760243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.760243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.760243 (E_RNA) where: Base-Base interactions energy: -103.031 where: short stacking energy: -95.859 Base-Backbone interact. energy: 1.096 local terms energy: -119.825800 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -811.387417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.387417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.387417 (E_RNA) where: Base-Base interactions energy: -562.049 where: short stacking energy: -243.381 Base-Backbone interact. energy: -1.240 local terms energy: -248.098517 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -70.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -773.510484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.510484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.510484 (E_RNA) where: Base-Base interactions energy: -533.943 where: short stacking energy: -227.615 Base-Backbone interact. energy: -1.944 local terms energy: -237.624206 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -65.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -697.279878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.279878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.279878 (E_RNA) where: Base-Base interactions energy: -489.800 where: short stacking energy: -191.268 Base-Backbone interact. energy: -1.494 local terms energy: -205.985654 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -656.517866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.517866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.517866 (E_RNA) where: Base-Base interactions energy: -444.091 where: short stacking energy: -193.717 Base-Backbone interact. energy: -0.704 local terms energy: -211.722856 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -57.795 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: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -592.594383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.594383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.594383 (E_RNA) where: Base-Base interactions energy: -390.144 where: short stacking energy: -183.911 Base-Backbone interact. energy: -1.192 local terms energy: -201.258835 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -47.520 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: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -483.741281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.741281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.741281 (E_RNA) where: Base-Base interactions energy: -310.843 where: short stacking energy: -134.922 Base-Backbone interact. energy: -0.354 local terms energy: -172.544289 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -559.143053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.143053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.143053 (E_RNA) where: Base-Base interactions energy: -368.344 where: short stacking energy: -175.153 Base-Backbone interact. energy: -1.660 local terms energy: -189.139019 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -41.900 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: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -434.710407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.710407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.710407 (E_RNA) where: Base-Base interactions energy: -247.256 where: short stacking energy: -133.557 Base-Backbone interact. energy: -0.809 local terms energy: -186.645535 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -329.398031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.398031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.398031 (E_RNA) where: Base-Base interactions energy: -181.409 where: short stacking energy: -101.614 Base-Backbone interact. energy: -1.011 local terms energy: -146.978388 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -12.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -195.500513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.500513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.500513 (E_RNA) where: Base-Base interactions energy: -69.447 where: short stacking energy: -62.213 Base-Backbone interact. energy: -0.151 local terms energy: -125.902986 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: 4.697 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: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -827.478707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.478707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.478707 (E_RNA) where: Base-Base interactions energy: -587.231 where: short stacking energy: -248.817 Base-Backbone interact. energy: -1.313 local terms energy: -238.934442 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -72.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -786.724648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.724648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.724648 (E_RNA) where: Base-Base interactions energy: -548.519 where: short stacking energy: -235.259 Base-Backbone interact. energy: 0.003 local terms energy: -238.208191 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -69.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -725.415418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.415418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.415418 (E_RNA) where: Base-Base interactions energy: -493.939 where: short stacking energy: -196.029 Base-Backbone interact. energy: 0.269 local terms energy: -231.745064 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -648.235250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.235250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.235250 (E_RNA) where: Base-Base interactions energy: -439.138 where: short stacking energy: -195.794 Base-Backbone interact. energy: -1.756 local terms energy: -207.341348 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -567.702511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.702511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.702511 (E_RNA) where: Base-Base interactions energy: -375.168 where: short stacking energy: -169.212 Base-Backbone interact. energy: -2.081 local terms energy: -190.453727 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -28.508 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: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -528.378730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.378730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.378730 (E_RNA) where: Base-Base interactions energy: -348.518 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.339 local terms energy: -179.521267 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -556.612620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.612620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.612620 (E_RNA) where: Base-Base interactions energy: -367.080 where: short stacking energy: -179.839 Base-Backbone interact. energy: -0.787 local terms energy: -188.746067 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -408.289326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.289326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.289326 (E_RNA) where: Base-Base interactions energy: -253.917 where: short stacking energy: -114.917 Base-Backbone interact. energy: 2.457 local terms energy: -156.829552 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -23.858 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: 68 Temperature: 1.300000 Total energy: -321.334786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.334786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.334786 (E_RNA) where: Base-Base interactions energy: -184.002 where: short stacking energy: -118.324 Base-Backbone interact. energy: -1.869 local terms energy: -135.464103 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -196.173346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.173346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.173346 (E_RNA) where: Base-Base interactions energy: -69.313 where: short stacking energy: -62.178 Base-Backbone interact. energy: 0.378 local terms energy: -127.237819 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -43.317 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -5.160 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: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -818.109310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.109310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.109310 (E_RNA) where: Base-Base interactions energy: -574.535 where: short stacking energy: -253.057 Base-Backbone interact. energy: -1.217 local terms energy: -242.357589 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -72.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -773.417567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.417567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.417567 (E_RNA) where: Base-Base interactions energy: -527.928 where: short stacking energy: -232.487 Base-Backbone interact. energy: -1.901 local terms energy: -243.589474 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -733.554521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.554521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.554521 (E_RNA) where: Base-Base interactions energy: -510.361 where: short stacking energy: -199.915 Base-Backbone interact. energy: -1.619 local terms energy: -221.573625 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -55.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -646.076872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.076872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.076872 (E_RNA) where: Base-Base interactions energy: -413.896 where: short stacking energy: -188.039 Base-Backbone interact. energy: -1.933 local terms energy: -230.248009 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -33.045 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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -570.825339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.825339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.825339 (E_RNA) where: Base-Base interactions energy: -369.532 where: short stacking energy: -173.771 Base-Backbone interact. energy: 0.152 local terms energy: -201.445265 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -542.505952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.505952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.505952 (E_RNA) where: Base-Base interactions energy: -348.116 where: short stacking energy: -171.717 Base-Backbone interact. energy: -1.204 local terms energy: -193.185733 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -31.133 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: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -494.080899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.080899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.080899 (E_RNA) where: Base-Base interactions energy: -323.879 where: short stacking energy: -142.832 Base-Backbone interact. energy: -0.747 local terms energy: -169.455400 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -406.672945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.672945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.672945 (E_RNA) where: Base-Base interactions energy: -253.782 where: short stacking energy: -128.439 Base-Backbone interact. energy: -1.275 local terms energy: -151.615400 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -285.963826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.963826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.963826 (E_RNA) where: Base-Base interactions energy: -142.650 where: short stacking energy: -97.957 Base-Backbone interact. energy: 2.452 local terms energy: -145.765976 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -15.746 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: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -209.863301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.863301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.863301 (E_RNA) where: Base-Base interactions energy: -85.235 where: short stacking energy: -85.235 Base-Backbone interact. energy: 1.899 local terms energy: -126.527023 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -5.170 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: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -819.342787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.342787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.342787 (E_RNA) where: Base-Base interactions energy: -570.051 where: short stacking energy: -247.120 Base-Backbone interact. energy: -0.758 local terms energy: -248.533238 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -73.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -768.905266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.905266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.905266 (E_RNA) where: Base-Base interactions energy: -550.102 where: short stacking energy: -240.723 Base-Backbone interact. energy: -0.582 local terms energy: -218.221112 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -68.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -720.220143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.220143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.220143 (E_RNA) where: Base-Base interactions energy: -522.948 where: short stacking energy: -197.625 Base-Backbone interact. energy: 2.191 local terms energy: -199.463860 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -52.979 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: 70 Temperature: 1.050000 Total energy: -622.110458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.110458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.110458 (E_RNA) where: Base-Base interactions energy: -406.916 where: short stacking energy: -175.070 Base-Backbone interact. energy: -0.642 local terms energy: -214.552201 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -611.512148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.512148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.512148 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -188.704 Base-Backbone interact. energy: -1.282 local terms energy: -191.312394 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -51.612 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: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -558.140162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.140162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.140162 (E_RNA) where: Base-Base interactions energy: -358.543 where: short stacking energy: -161.997 Base-Backbone interact. energy: 0.584 local terms energy: -200.180836 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -490.942453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.942453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.942453 (E_RNA) where: Base-Base interactions energy: -329.981 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.559 local terms energy: -160.402192 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -433.717547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.717547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.717547 (E_RNA) where: Base-Base interactions energy: -262.251 where: short stacking energy: -133.102 Base-Backbone interact. energy: -1.485 local terms energy: -169.980709 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -281.717438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.717438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.717438 (E_RNA) where: Base-Base interactions energy: -147.461 where: short stacking energy: -90.646 Base-Backbone interact. energy: 0.127 local terms energy: -134.383780 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -19.202 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: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -201.996557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.996557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.996557 (E_RNA) where: Base-Base interactions energy: -66.162 where: short stacking energy: -59.902 Base-Backbone interact. energy: -1.627 local terms energy: -134.207174 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -2.151 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: 71 Temperature: 0.900000 Total energy: -807.828901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.828901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.828901 (E_RNA) where: Base-Base interactions energy: -559.466 where: short stacking energy: -244.485 Base-Backbone interact. energy: 1.923 local terms energy: -250.286067 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -75.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -790.978516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.978516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.978516 (E_RNA) where: Base-Base interactions energy: -541.560 where: short stacking energy: -241.261 Base-Backbone interact. energy: -0.414 local terms energy: -249.004517 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -71.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -715.706856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.706856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.706856 (E_RNA) where: Base-Base interactions energy: -493.291 where: short stacking energy: -203.280 Base-Backbone interact. energy: 0.206 local terms energy: -222.622368 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -635.442132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.442132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.442132 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -205.733 Base-Backbone interact. energy: -1.257 local terms energy: -202.617158 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -593.424362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.424362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.424362 (E_RNA) where: Base-Base interactions energy: -395.386 where: short stacking energy: -200.151 Base-Backbone interact. energy: -0.390 local terms energy: -197.648858 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -23.754 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: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -523.815513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.815513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.815513 (E_RNA) where: Base-Base interactions energy: -332.452 where: short stacking energy: -156.238 Base-Backbone interact. energy: 1.490 local terms energy: -192.853495 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -42.862 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: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -533.643787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.643787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.643787 (E_RNA) where: Base-Base interactions energy: -363.595 where: short stacking energy: -147.038 Base-Backbone interact. energy: -0.180 local terms energy: -169.868347 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -444.293145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.293145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.293145 (E_RNA) where: Base-Base interactions energy: -284.118 where: short stacking energy: -141.976 Base-Backbone interact. energy: -1.325 local terms energy: -158.850498 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -23.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -268.975305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.975305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.975305 (E_RNA) where: Base-Base interactions energy: -129.058 where: short stacking energy: -81.472 Base-Backbone interact. energy: -0.561 local terms energy: -139.356888 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -8.833 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: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -197.066978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.066978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.066978 (E_RNA) where: Base-Base interactions energy: -60.898 where: short stacking energy: -54.161 Base-Backbone interact. energy: 2.680 local terms energy: -138.849846 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: 5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -809.983633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.983633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.983633 (E_RNA) where: Base-Base interactions energy: -558.677 where: short stacking energy: -250.909 Base-Backbone interact. energy: -2.092 local terms energy: -249.214268 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -71.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -774.159729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.159729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.159729 (E_RNA) where: Base-Base interactions energy: -531.696 where: short stacking energy: -231.392 Base-Backbone interact. energy: -1.368 local terms energy: -241.096205 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -60.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -725.571902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.571902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.571902 (E_RNA) where: Base-Base interactions energy: -506.185 where: short stacking energy: -197.594 Base-Backbone interact. energy: -1.363 local terms energy: -218.024479 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -54.933 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: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -645.867108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.867108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.867108 (E_RNA) where: Base-Base interactions energy: -427.848 where: short stacking energy: -215.201 Base-Backbone interact. energy: -0.875 local terms energy: -217.144398 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -56.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -630.670745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.670745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.670745 (E_RNA) where: Base-Base interactions energy: -438.788 where: short stacking energy: -195.961 Base-Backbone interact. energy: -0.369 local terms energy: -191.514458 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -528.208222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.208222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.208222 (E_RNA) where: Base-Base interactions energy: -356.854 where: short stacking energy: -163.329 Base-Backbone interact. energy: 0.013 local terms energy: -171.367364 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -32.475 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: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -481.816406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.816406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.816406 (E_RNA) where: Base-Base interactions energy: -314.840 where: short stacking energy: -148.904 Base-Backbone interact. energy: -0.603 local terms energy: -166.373645 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -477.942570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.942570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.942570 (E_RNA) where: Base-Base interactions energy: -322.845 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.139 local terms energy: -154.957577 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -29.600 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: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -250.051339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.051339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.051339 (E_RNA) where: Base-Base interactions energy: -110.726 where: short stacking energy: -69.856 Base-Backbone interact. energy: 2.814 local terms energy: -142.139334 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -10.307 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: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -295.899492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.899492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.899492 (E_RNA) where: Base-Base interactions energy: -162.142 where: short stacking energy: -91.894 Base-Backbone interact. energy: 1.919 local terms energy: -135.676537 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -801.916140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.916140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.916140 (E_RNA) where: Base-Base interactions energy: -556.543 where: short stacking energy: -240.609 Base-Backbone interact. energy: -0.942 local terms energy: -244.430259 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -67.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -786.856036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.856036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.856036 (E_RNA) where: Base-Base interactions energy: -549.974 where: short stacking energy: -231.230 Base-Backbone interact. energy: -0.580 local terms energy: -236.302189 where: bonds (distance) C4'-P energy: -40.908 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -65.871 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -681.079193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.079193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.079193 (E_RNA) where: Base-Base interactions energy: -472.893 where: short stacking energy: -179.432 Base-Backbone interact. energy: -1.173 local terms energy: -207.013750 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -629.422333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.422333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.422333 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -204.310 Base-Backbone interact. energy: -0.358 local terms energy: -213.398931 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -53.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -632.262309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.262309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.262309 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -181.322 Base-Backbone interact. energy: -2.326 local terms energy: -199.202487 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -541.258257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.258257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.258257 (E_RNA) where: Base-Base interactions energy: -342.245 where: short stacking energy: -181.085 Base-Backbone interact. energy: -1.210 local terms energy: -197.803521 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -440.683453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.683453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.683453 (E_RNA) where: Base-Base interactions energy: -289.032 where: short stacking energy: -117.908 Base-Backbone interact. energy: -1.395 local terms energy: -150.256440 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -8.342 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: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -446.007630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.007630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.007630 (E_RNA) where: Base-Base interactions energy: -278.357 where: short stacking energy: -125.266 Base-Backbone interact. energy: 1.101 local terms energy: -168.751853 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -218.930036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.930036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.930036 (E_RNA) where: Base-Base interactions energy: -75.708 where: short stacking energy: -71.321 Base-Backbone interact. energy: -0.538 local terms energy: -142.684554 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -374.624817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.624817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.624817 (E_RNA) where: Base-Base interactions energy: -212.340 where: short stacking energy: -116.411 Base-Backbone interact. energy: 0.919 local terms energy: -163.203512 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -29.978 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: 74 Temperature: 0.900000 Total energy: -807.238833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.238833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.238833 (E_RNA) where: Base-Base interactions energy: -558.999 where: short stacking energy: -248.907 Base-Backbone interact. energy: 0.039 local terms energy: -248.278281 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -39.589 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: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -786.783753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.783753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.783753 (E_RNA) where: Base-Base interactions energy: -548.718 where: short stacking energy: -242.042 Base-Backbone interact. energy: -2.149 local terms energy: -235.916924 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -68.778 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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -705.373230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.373230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.373230 (E_RNA) where: Base-Base interactions energy: -498.635 where: short stacking energy: -187.856 Base-Backbone interact. energy: -2.647 local terms energy: -204.091636 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -53.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -625.658038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.658038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.658038 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -213.738 Base-Backbone interact. energy: -0.201 local terms energy: -209.757508 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -55.749 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: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -610.579127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.579127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.579127 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -185.032 Base-Backbone interact. energy: 0.853 local terms energy: -209.483216 where: bonds (distance) C4'-P energy: -37.975 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -552.556495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.556495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.556495 (E_RNA) where: Base-Base interactions energy: -357.124 where: short stacking energy: -170.269 Base-Backbone interact. energy: -1.308 local terms energy: -194.124055 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -38.383 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: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -451.704097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.704097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.704097 (E_RNA) where: Base-Base interactions energy: -274.745 where: short stacking energy: -132.369 Base-Backbone interact. energy: -1.164 local terms energy: -175.795064 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -395.256042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.256042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.256042 (E_RNA) where: Base-Base interactions energy: -242.000 where: short stacking energy: -127.186 Base-Backbone interact. energy: -0.078 local terms energy: -153.178202 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -365.280418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.280418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.280418 (E_RNA) where: Base-Base interactions energy: -225.180 where: short stacking energy: -110.033 Base-Backbone interact. energy: 0.243 local terms energy: -140.343270 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -210.473056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.473056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.473056 (E_RNA) where: Base-Base interactions energy: -92.255 where: short stacking energy: -66.974 Base-Backbone interact. energy: -1.499 local terms energy: -116.719498 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: 10.847 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: 75 Temperature: 0.900000 Total energy: -802.510183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.510183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.510183 (E_RNA) where: Base-Base interactions energy: -554.732 where: short stacking energy: -234.759 Base-Backbone interact. energy: -1.501 local terms energy: -246.277555 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -72.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -776.660248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.660248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.660248 (E_RNA) where: Base-Base interactions energy: -547.920 where: short stacking energy: -242.389 Base-Backbone interact. energy: -0.761 local terms energy: -227.979467 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -24.712 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: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -707.538859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.538859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.538859 (E_RNA) where: Base-Base interactions energy: -501.090 where: short stacking energy: -193.668 Base-Backbone interact. energy: 0.007 local terms energy: -206.456037 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -53.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -646.603185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.603185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.603185 (E_RNA) where: Base-Base interactions energy: -434.846 where: short stacking energy: -203.915 Base-Backbone interact. energy: -1.795 local terms energy: -209.962155 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -602.127462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.127462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.127462 (E_RNA) where: Base-Base interactions energy: -383.496 where: short stacking energy: -179.362 Base-Backbone interact. energy: 1.065 local terms energy: -219.696963 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -47.743 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: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -542.494344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.494344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.494344 (E_RNA) where: Base-Base interactions energy: -358.943 where: short stacking energy: -176.023 Base-Backbone interact. energy: -0.935 local terms energy: -182.616658 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -44.289 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: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -419.007008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.007008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.007008 (E_RNA) where: Base-Base interactions energy: -246.299 where: short stacking energy: -124.306 Base-Backbone interact. energy: -0.680 local terms energy: -172.027707 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -405.137944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.137944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.137944 (E_RNA) where: Base-Base interactions energy: -253.167 where: short stacking energy: -124.522 Base-Backbone interact. energy: 0.032 local terms energy: -152.002651 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -28.321 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: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -392.682276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.682276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.682276 (E_RNA) where: Base-Base interactions energy: -242.798 where: short stacking energy: -117.691 Base-Backbone interact. energy: -0.467 local terms energy: -149.417716 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -15.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -203.724017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.724017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.724017 (E_RNA) where: Base-Base interactions energy: -79.699 where: short stacking energy: -70.103 Base-Backbone interact. energy: -0.453 local terms energy: -123.571259 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: 0.509 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: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -797.083569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.083569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.083569 (E_RNA) where: Base-Base interactions energy: -562.186 where: short stacking energy: -244.685 Base-Backbone interact. energy: 0.548 local terms energy: -235.446252 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -69.823 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -780.319774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.319774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.319774 (E_RNA) where: Base-Base interactions energy: -547.381 where: short stacking energy: -217.898 Base-Backbone interact. energy: -0.668 local terms energy: -232.271262 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -68.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -704.141579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.141579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.141579 (E_RNA) where: Base-Base interactions energy: -512.210 where: short stacking energy: -187.711 Base-Backbone interact. energy: -0.945 local terms energy: -190.986931 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -45.948 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: 76 Temperature: 1.050000 Total energy: -637.072726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.072726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.072726 (E_RNA) where: Base-Base interactions energy: -415.035 where: short stacking energy: -188.445 Base-Backbone interact. energy: -2.144 local terms energy: -219.893560 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -54.660 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: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -584.161942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.161942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.161942 (E_RNA) where: Base-Base interactions energy: -372.961 where: short stacking energy: -179.135 Base-Backbone interact. energy: -0.862 local terms energy: -210.338696 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -44.197 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: 76 Temperature: 1.150000 Total energy: -494.938165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.938165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.938165 (E_RNA) where: Base-Base interactions energy: -331.428 where: short stacking energy: -160.517 Base-Backbone interact. energy: 1.822 local terms energy: -165.332327 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -447.806866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.806866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.806866 (E_RNA) where: Base-Base interactions energy: -267.032 where: short stacking energy: -128.912 Base-Backbone interact. energy: 1.062 local terms energy: -181.837039 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -432.898822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.898822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.898822 (E_RNA) where: Base-Base interactions energy: -261.721 where: short stacking energy: -139.415 Base-Backbone interact. energy: -1.210 local terms energy: -169.967997 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -372.198151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.198151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.198151 (E_RNA) where: Base-Base interactions energy: -230.558 where: short stacking energy: -106.643 Base-Backbone interact. energy: -1.485 local terms energy: -140.155095 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -15.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -209.144927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.144927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.144927 (E_RNA) where: Base-Base interactions energy: -63.498 where: short stacking energy: -53.522 Base-Backbone interact. energy: -1.847 local terms energy: -143.800677 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: 4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -801.004373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.004373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.004373 (E_RNA) where: Base-Base interactions energy: -559.357 where: short stacking energy: -244.723 Base-Backbone interact. energy: -1.741 local terms energy: -239.906116 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -69.707 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: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -781.016612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.016612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.016612 (E_RNA) where: Base-Base interactions energy: -546.211 where: short stacking energy: -238.340 Base-Backbone interact. energy: -0.070 local terms energy: -234.735104 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -68.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -702.697413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.697413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.697413 (E_RNA) where: Base-Base interactions energy: -500.064 where: short stacking energy: -198.025 Base-Backbone interact. energy: 0.945 local terms energy: -203.578541 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -27.028 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: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -640.122657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.122657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.122657 (E_RNA) where: Base-Base interactions energy: -420.772 where: short stacking energy: -192.961 Base-Backbone interact. energy: -1.576 local terms energy: -217.773850 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -593.826203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.826203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.826203 (E_RNA) where: Base-Base interactions energy: -391.139 where: short stacking energy: -194.532 Base-Backbone interact. energy: -1.825 local terms energy: -200.862693 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -50.469 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: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -504.023412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.023412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.023412 (E_RNA) where: Base-Base interactions energy: -340.009 where: short stacking energy: -156.653 Base-Backbone interact. energy: 0.699 local terms energy: -164.713298 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -400.361517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.361517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.361517 (E_RNA) where: Base-Base interactions energy: -243.509 where: short stacking energy: -114.905 Base-Backbone interact. energy: -1.046 local terms energy: -155.806465 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -18.255 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: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -472.608916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.608916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.608916 (E_RNA) where: Base-Base interactions energy: -298.155 where: short stacking energy: -140.672 Base-Backbone interact. energy: 3.519 local terms energy: -177.972427 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -30.174 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: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -350.522842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.522842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.522842 (E_RNA) where: Base-Base interactions energy: -214.693 where: short stacking energy: -110.404 Base-Backbone interact. energy: 1.251 local terms energy: -137.080512 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -211.952068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.952068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.952068 (E_RNA) where: Base-Base interactions energy: -81.243 where: short stacking energy: -58.502 Base-Backbone interact. energy: -0.825 local terms energy: -129.883503 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: 0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -812.226901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.226901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.226901 (E_RNA) where: Base-Base interactions energy: -568.069 where: short stacking energy: -240.745 Base-Backbone interact. energy: -1.013 local terms energy: -243.145129 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -66.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -776.353748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.353748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.353748 (E_RNA) where: Base-Base interactions energy: -541.727 where: short stacking energy: -236.154 Base-Backbone interact. energy: 0.188 local terms energy: -234.814937 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -67.485 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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -682.218925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.218925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.218925 (E_RNA) where: Base-Base interactions energy: -468.221 where: short stacking energy: -194.489 Base-Backbone interact. energy: -1.180 local terms energy: -212.817792 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -53.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -652.477020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.477020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.477020 (E_RNA) where: Base-Base interactions energy: -441.806 where: short stacking energy: -211.540 Base-Backbone interact. energy: -0.772 local terms energy: -209.899507 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -57.216 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: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -594.451644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.451644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.451644 (E_RNA) where: Base-Base interactions energy: -409.908 where: short stacking energy: -180.958 Base-Backbone interact. energy: 0.152 local terms energy: -184.695948 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -563.684430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.684430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.684430 (E_RNA) where: Base-Base interactions energy: -362.361 where: short stacking energy: -163.793 Base-Backbone interact. energy: -1.391 local terms energy: -199.932519 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -45.203 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: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -507.698468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.698468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.698468 (E_RNA) where: Base-Base interactions energy: -328.270 where: short stacking energy: -150.963 Base-Backbone interact. energy: 1.677 local terms energy: -181.105083 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -22.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -382.636874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.636874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.636874 (E_RNA) where: Base-Base interactions energy: -248.549 where: short stacking energy: -125.974 Base-Backbone interact. energy: -1.417 local terms energy: -132.670247 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -407.807073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.807073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.807073 (E_RNA) where: Base-Base interactions energy: -239.956 where: short stacking energy: -119.532 Base-Backbone interact. energy: -1.131 local terms energy: -166.719409 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -218.314938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.314938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.314938 (E_RNA) where: Base-Base interactions energy: -93.928 where: short stacking energy: -69.522 Base-Backbone interact. energy: -0.363 local terms energy: -124.023910 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -8.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -811.141791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.141791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.141791 (E_RNA) where: Base-Base interactions energy: -559.926 where: short stacking energy: -245.209 Base-Backbone interact. energy: -0.796 local terms energy: -250.420688 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -69.056 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: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -774.244741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.244741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.244741 (E_RNA) where: Base-Base interactions energy: -537.981 where: short stacking energy: -244.769 Base-Backbone interact. energy: -0.796 local terms energy: -235.467033 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -67.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -703.247468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.247468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.247468 (E_RNA) where: Base-Base interactions energy: -497.632 where: short stacking energy: -209.324 Base-Backbone interact. energy: -1.341 local terms energy: -204.274170 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -55.158 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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -609.190794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.190794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.190794 (E_RNA) where: Base-Base interactions energy: -409.773 where: short stacking energy: -180.872 Base-Backbone interact. energy: -0.505 local terms energy: -198.912616 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -600.851715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.851715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.851715 (E_RNA) where: Base-Base interactions energy: -397.725 where: short stacking energy: -181.591 Base-Backbone interact. energy: -0.176 local terms energy: -202.951077 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -46.016 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: 79 Temperature: 1.150000 Total energy: -553.166898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.166898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.166898 (E_RNA) where: Base-Base interactions energy: -379.198 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.209 local terms energy: -173.760352 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -30.719 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: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -491.189905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.189905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.189905 (E_RNA) where: Base-Base interactions energy: -295.199 where: short stacking energy: -147.424 Base-Backbone interact. energy: -2.405 local terms energy: -193.585804 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -32.096 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: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -406.861138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.861138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.861138 (E_RNA) where: Base-Base interactions energy: -239.133 where: short stacking energy: -120.851 Base-Backbone interact. energy: 0.787 local terms energy: -168.514815 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -23.516 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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -372.174626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.174626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.174626 (E_RNA) where: Base-Base interactions energy: -220.363 where: short stacking energy: -108.508 Base-Backbone interact. energy: -1.218 local terms energy: -150.594447 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -20.584 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: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -205.750563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.750563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.750563 (E_RNA) where: Base-Base interactions energy: -94.717 where: short stacking energy: -67.131 Base-Backbone interact. energy: -1.725 local terms energy: -109.308029 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: 6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -809.164900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.164900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.164900 (E_RNA) where: Base-Base interactions energy: -561.182 where: short stacking energy: -247.766 Base-Backbone interact. energy: -1.340 local terms energy: -246.643069 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -73.089 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: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -771.889013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.889013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.889013 (E_RNA) where: Base-Base interactions energy: -542.003 where: short stacking energy: -235.153 Base-Backbone interact. energy: -0.618 local terms energy: -229.268750 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -57.594 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: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -675.673569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.673569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.673569 (E_RNA) where: Base-Base interactions energy: -467.799 where: short stacking energy: -198.704 Base-Backbone interact. energy: 0.250 local terms energy: -208.124985 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -53.773 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: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -640.919837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.919837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.919837 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -200.604 Base-Backbone interact. energy: -0.266 local terms energy: -205.078667 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -597.277967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.277967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.277967 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -184.839 Base-Backbone interact. energy: -0.450 local terms energy: -208.134074 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -519.169908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.169908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.169908 (E_RNA) where: Base-Base interactions energy: -341.026 where: short stacking energy: -162.613 Base-Backbone interact. energy: 0.618 local terms energy: -178.761704 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -472.419362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.419362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.419362 (E_RNA) where: Base-Base interactions energy: -290.584 where: short stacking energy: -145.275 Base-Backbone interact. energy: -0.811 local terms energy: -181.023935 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -38.124 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -390.996262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.996262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.996262 (E_RNA) where: Base-Base interactions energy: -213.532 where: short stacking energy: -122.195 Base-Backbone interact. energy: 2.448 local terms energy: -179.912432 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -226.377461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.377461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.377461 (E_RNA) where: Base-Base interactions energy: -76.566 where: short stacking energy: -71.031 Base-Backbone interact. energy: -0.174 local terms energy: -149.637148 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -41.768 flat angles P-C4'-P energy: -20.824 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: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -357.055026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.055026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.055026 (E_RNA) where: Base-Base interactions energy: -202.524 where: short stacking energy: -100.750 Base-Backbone interact. energy: -0.756 local terms energy: -153.775831 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -11.079 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: 81 Temperature: 0.900000 Total energy: -806.831386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.831386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.831386 (E_RNA) where: Base-Base interactions energy: -559.370 where: short stacking energy: -251.770 Base-Backbone interact. energy: -0.195 local terms energy: -247.266449 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -73.714 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: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -775.067329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.067329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.067329 (E_RNA) where: Base-Base interactions energy: -529.184 where: short stacking energy: -238.978 Base-Backbone interact. energy: -0.432 local terms energy: -245.451850 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -66.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -680.393078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.393078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.393078 (E_RNA) where: Base-Base interactions energy: -468.218 where: short stacking energy: -196.694 Base-Backbone interact. energy: -3.606 local terms energy: -208.568846 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -634.655753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.655753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.655753 (E_RNA) where: Base-Base interactions energy: -421.878 where: short stacking energy: -213.377 Base-Backbone interact. energy: 0.638 local terms energy: -213.416147 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -626.631411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.631411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.631411 (E_RNA) where: Base-Base interactions energy: -427.974 where: short stacking energy: -184.388 Base-Backbone interact. energy: -0.239 local terms energy: -198.418286 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -548.414968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.414968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.414968 (E_RNA) where: Base-Base interactions energy: -363.691 where: short stacking energy: -159.678 Base-Backbone interact. energy: 1.444 local terms energy: -186.167806 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -26.482 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -451.650121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.650121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.650121 (E_RNA) where: Base-Base interactions energy: -284.977 where: short stacking energy: -141.271 Base-Backbone interact. energy: -1.199 local terms energy: -165.474706 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -19.819 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: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -431.049839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.049839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.049839 (E_RNA) where: Base-Base interactions energy: -257.210 where: short stacking energy: -119.753 Base-Backbone interact. energy: -2.845 local terms energy: -170.994927 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -243.665117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.665117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.665117 (E_RNA) where: Base-Base interactions energy: -92.357 where: short stacking energy: -81.148 Base-Backbone interact. energy: -1.291 local terms energy: -150.017150 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -347.010611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.010611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.010611 (E_RNA) where: Base-Base interactions energy: -200.724 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.242 local terms energy: -146.044677 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -801.632744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.632744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.632744 (E_RNA) where: Base-Base interactions energy: -557.236 where: short stacking energy: -258.149 Base-Backbone interact. energy: -0.381 local terms energy: -244.015504 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -36.352 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: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -777.872299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.872299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.872299 (E_RNA) where: Base-Base interactions energy: -532.942 where: short stacking energy: -240.652 Base-Backbone interact. energy: -0.230 local terms energy: -244.699814 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -66.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -697.270556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.270556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.270556 (E_RNA) where: Base-Base interactions energy: -483.143 where: short stacking energy: -202.043 Base-Backbone interact. energy: -2.098 local terms energy: -212.029396 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -629.972780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.972780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.972780 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -204.859 Base-Backbone interact. energy: -0.279 local terms energy: -210.239781 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -26.550 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: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -603.439415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.439415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.439415 (E_RNA) where: Base-Base interactions energy: -393.416 where: short stacking energy: -179.371 Base-Backbone interact. energy: -0.859 local terms energy: -209.164554 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -45.785 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: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -545.327078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.327078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.327078 (E_RNA) where: Base-Base interactions energy: -365.801 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.327 local terms energy: -179.199275 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -28.162 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: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -491.077453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.077453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.077453 (E_RNA) where: Base-Base interactions energy: -308.264 where: short stacking energy: -151.330 Base-Backbone interact. energy: 2.004 local terms energy: -184.816809 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -425.401987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.401987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.401987 (E_RNA) where: Base-Base interactions energy: -255.056 where: short stacking energy: -123.735 Base-Backbone interact. energy: -1.353 local terms energy: -168.993257 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -383.784030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.784030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.784030 (E_RNA) where: Base-Base interactions energy: -245.529 where: short stacking energy: -103.670 Base-Backbone interact. energy: 1.948 local terms energy: -140.203734 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -6.269 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: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -216.900852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.900852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.900852 (E_RNA) where: Base-Base interactions energy: -77.502 where: short stacking energy: -67.415 Base-Backbone interact. energy: -0.321 local terms energy: -139.077499 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -7.254 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: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -798.290513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.290513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.290513 (E_RNA) where: Base-Base interactions energy: -553.507 where: short stacking energy: -246.896 Base-Backbone interact. energy: 0.371 local terms energy: -245.154504 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -71.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -762.234646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.234646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.234646 (E_RNA) where: Base-Base interactions energy: -516.113 where: short stacking energy: -221.305 Base-Backbone interact. energy: -1.438 local terms energy: -244.683916 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -63.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -692.754630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.754630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.754630 (E_RNA) where: Base-Base interactions energy: -469.139 where: short stacking energy: -198.407 Base-Backbone interact. energy: -2.234 local terms energy: -221.382407 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -58.933 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: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -629.129171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.129171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.129171 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -214.798 Base-Backbone interact. energy: -1.570 local terms energy: -215.290649 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -54.067 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: 83 Temperature: 1.100000 Total energy: -580.448558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.448558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.448558 (E_RNA) where: Base-Base interactions energy: -391.141 where: short stacking energy: -177.789 Base-Backbone interact. energy: -1.324 local terms energy: -187.983151 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -539.037536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.037536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.037536 (E_RNA) where: Base-Base interactions energy: -354.498 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.701 local terms energy: -183.838310 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -38.199 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -472.899671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.899671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.899671 (E_RNA) where: Base-Base interactions energy: -310.877 where: short stacking energy: -147.041 Base-Backbone interact. energy: 1.385 local terms energy: -163.407529 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -425.717843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.717843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.717843 (E_RNA) where: Base-Base interactions energy: -263.076 where: short stacking energy: -138.066 Base-Backbone interact. energy: -1.068 local terms energy: -161.573961 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -10.746 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: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -428.002900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.002900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.002900 (E_RNA) where: Base-Base interactions energy: -256.185 where: short stacking energy: -136.410 Base-Backbone interact. energy: -0.662 local terms energy: -171.156272 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -30.325 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: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -213.532505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.532505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.532505 (E_RNA) where: Base-Base interactions energy: -91.252 where: short stacking energy: -81.101 Base-Backbone interact. energy: -0.058 local terms energy: -122.222773 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: 0.373 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: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -802.373334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.373334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.373334 (E_RNA) where: Base-Base interactions energy: -547.184 where: short stacking energy: -242.672 Base-Backbone interact. energy: -0.214 local terms energy: -254.974605 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -40.178 tors. eta vs tors. theta energy: -72.201 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: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -777.736897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.736897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.736897 (E_RNA) where: Base-Base interactions energy: -539.440 where: short stacking energy: -240.529 Base-Backbone interact. energy: -0.628 local terms energy: -237.668631 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -67.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -687.569407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.569407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.569407 (E_RNA) where: Base-Base interactions energy: -483.567 where: short stacking energy: -213.804 Base-Backbone interact. energy: -0.877 local terms energy: -203.125040 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -636.242489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.242489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.242489 (E_RNA) where: Base-Base interactions energy: -435.892 where: short stacking energy: -200.735 Base-Backbone interact. energy: -0.696 local terms energy: -199.654244 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -52.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -596.653351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.653351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.653351 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.300 local terms energy: -204.082735 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -525.664151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.664151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.664151 (E_RNA) where: Base-Base interactions energy: -340.712 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.586 local terms energy: -184.366516 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -461.892581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.892581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.892581 (E_RNA) where: Base-Base interactions energy: -302.520 where: short stacking energy: -137.148 Base-Backbone interact. energy: -1.300 local terms energy: -158.072662 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -15.710 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: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -470.855785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.855785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.855785 (E_RNA) where: Base-Base interactions energy: -290.917 where: short stacking energy: -139.851 Base-Backbone interact. energy: -1.184 local terms energy: -178.754874 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -423.933244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.933244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.933244 (E_RNA) where: Base-Base interactions energy: -253.684 where: short stacking energy: -115.235 Base-Backbone interact. energy: -0.445 local terms energy: -169.804144 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -206.582845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.582845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.582845 (E_RNA) where: Base-Base interactions energy: -84.458 where: short stacking energy: -81.185 Base-Backbone interact. energy: -0.967 local terms energy: -121.158585 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -809.784361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.784361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.784361 (E_RNA) where: Base-Base interactions energy: -565.540 where: short stacking energy: -252.140 Base-Backbone interact. energy: 0.886 local terms energy: -245.130031 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -72.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -766.125735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.125735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.125735 (E_RNA) where: Base-Base interactions energy: -516.015 where: short stacking energy: -231.299 Base-Backbone interact. energy: -0.033 local terms energy: -250.077578 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -52.570 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -61.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -694.260333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.260333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.260333 (E_RNA) where: Base-Base interactions energy: -467.302 where: short stacking energy: -202.710 Base-Backbone interact. energy: -0.862 local terms energy: -226.096545 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -58.329 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: 85 Temperature: 1.050000 Total energy: -644.029365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.029365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.029365 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -196.116 Base-Backbone interact. energy: -0.232 local terms energy: -212.333686 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -603.783931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.783931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.783931 (E_RNA) where: Base-Base interactions energy: -387.644 where: short stacking energy: -181.037 Base-Backbone interact. energy: -1.713 local terms energy: -214.426664 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -472.924069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.924069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.924069 (E_RNA) where: Base-Base interactions energy: -306.505 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.707 local terms energy: -165.712706 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -484.756014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.756014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.756014 (E_RNA) where: Base-Base interactions energy: -309.949 where: short stacking energy: -135.112 Base-Backbone interact. energy: -0.804 local terms energy: -174.002450 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -20.774 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: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -452.772618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.772618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.772618 (E_RNA) where: Base-Base interactions energy: -278.511 where: short stacking energy: -134.970 Base-Backbone interact. energy: 0.299 local terms energy: -174.560731 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -44.611 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: 85 Temperature: 1.300000 Total energy: -402.927636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.927636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.927636 (E_RNA) where: Base-Base interactions energy: -235.000 where: short stacking energy: -127.043 Base-Backbone interact. energy: 0.468 local terms energy: -168.395393 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -197.046547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.046547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.046547 (E_RNA) where: Base-Base interactions energy: -63.625 where: short stacking energy: -63.925 Base-Backbone interact. energy: 0.464 local terms energy: -133.885915 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: 1.271 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: 86 Temperature: 0.900000 Total energy: -817.975907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.975907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.975907 (E_RNA) where: Base-Base interactions energy: -559.604 where: short stacking energy: -252.705 Base-Backbone interact. energy: -0.102 local terms energy: -258.269800 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -42.431 tors. eta vs tors. theta energy: -73.986 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: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -798.717815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.717815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.717815 (E_RNA) where: Base-Base interactions energy: -552.354 where: short stacking energy: -246.467 Base-Backbone interact. energy: -0.657 local terms energy: -245.706322 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -32.259 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: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -718.839807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.839807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.839807 (E_RNA) where: Base-Base interactions energy: -506.406 where: short stacking energy: -227.332 Base-Backbone interact. energy: -0.642 local terms energy: -211.791370 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -62.320 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: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -644.873451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.873451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.873451 (E_RNA) where: Base-Base interactions energy: -427.249 where: short stacking energy: -203.827 Base-Backbone interact. energy: -0.749 local terms energy: -216.875379 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -609.773729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.773729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.773729 (E_RNA) where: Base-Base interactions energy: -389.611 where: short stacking energy: -179.453 Base-Backbone interact. energy: -0.885 local terms energy: -219.277507 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -51.482 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -491.444648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.444648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.444648 (E_RNA) where: Base-Base interactions energy: -316.188 where: short stacking energy: -144.966 Base-Backbone interact. energy: -1.750 local terms energy: -173.507009 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -28.324 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -484.353798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.353798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.353798 (E_RNA) where: Base-Base interactions energy: -311.055 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.576 local terms energy: -172.722003 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -23.853 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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -417.443011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.443011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.443011 (E_RNA) where: Base-Base interactions energy: -271.602 where: short stacking energy: -132.800 Base-Backbone interact. energy: 2.559 local terms energy: -148.400072 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -19.375 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -381.545826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.545826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.545826 (E_RNA) where: Base-Base interactions energy: -224.512 where: short stacking energy: -111.202 Base-Backbone interact. energy: -0.475 local terms energy: -156.558299 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -16.975 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: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -214.108033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.108033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.108033 (E_RNA) where: Base-Base interactions energy: -69.660 where: short stacking energy: -64.479 Base-Backbone interact. energy: -0.536 local terms energy: -143.912039 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -812.605677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.605677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.605677 (E_RNA) where: Base-Base interactions energy: -566.502 where: short stacking energy: -247.067 Base-Backbone interact. energy: -0.373 local terms energy: -245.730574 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -52.112 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -74.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -790.159480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.159480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.159480 (E_RNA) where: Base-Base interactions energy: -542.487 where: short stacking energy: -235.211 Base-Backbone interact. energy: -1.952 local terms energy: -245.720841 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -69.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -705.229851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.229851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.229851 (E_RNA) where: Base-Base interactions energy: -488.156 where: short stacking energy: -216.402 Base-Backbone interact. energy: -0.499 local terms energy: -216.575419 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -55.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -643.960825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.960825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.960825 (E_RNA) where: Base-Base interactions energy: -428.380 where: short stacking energy: -198.715 Base-Backbone interact. energy: -1.043 local terms energy: -214.537200 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -603.851303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.851303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.851303 (E_RNA) where: Base-Base interactions energy: -400.840 where: short stacking energy: -166.618 Base-Backbone interact. energy: 0.130 local terms energy: -203.141132 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -487.889939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.889939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.889939 (E_RNA) where: Base-Base interactions energy: -303.628 where: short stacking energy: -139.888 Base-Backbone interact. energy: 3.665 local terms energy: -187.927391 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -28.169 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: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -428.225799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.225799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.225799 (E_RNA) where: Base-Base interactions energy: -259.843 where: short stacking energy: -131.276 Base-Backbone interact. energy: -0.749 local terms energy: -167.633810 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -26.042 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: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -481.230049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.230049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.230049 (E_RNA) where: Base-Base interactions energy: -311.187 where: short stacking energy: -140.753 Base-Backbone interact. energy: 0.163 local terms energy: -170.205459 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -396.276105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.276105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.276105 (E_RNA) where: Base-Base interactions energy: -238.618 where: short stacking energy: -111.801 Base-Backbone interact. energy: -1.078 local terms energy: -156.580031 where: bonds (distance) C4'-P energy: -35.156 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -200.078449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.078449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.078449 (E_RNA) where: Base-Base interactions energy: -70.354 where: short stacking energy: -63.970 Base-Backbone interact. energy: 1.651 local terms energy: -131.375229 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -4.922 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: 88 Temperature: 0.900000 Total energy: -813.276487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.276487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.276487 (E_RNA) where: Base-Base interactions energy: -565.724 where: short stacking energy: -242.172 Base-Backbone interact. energy: -0.148 local terms energy: -247.404174 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -73.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -779.692817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.692817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.692817 (E_RNA) where: Base-Base interactions energy: -556.933 where: short stacking energy: -218.551 Base-Backbone interact. energy: -0.249 local terms energy: -222.510564 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -59.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -653.462184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.462184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.462184 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -202.907 Base-Backbone interact. energy: -1.740 local terms energy: -216.636591 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -666.243893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.243893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.243893 (E_RNA) where: Base-Base interactions energy: -466.972 where: short stacking energy: -200.010 Base-Backbone interact. energy: 1.087 local terms energy: -200.358768 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -55.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -588.293242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.293242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.293242 (E_RNA) where: Base-Base interactions energy: -401.612 where: short stacking energy: -182.835 Base-Backbone interact. energy: -0.661 local terms energy: -186.019916 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -457.546978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.546978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.546978 (E_RNA) where: Base-Base interactions energy: -287.794 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.677 local terms energy: -169.075430 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -505.913917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.913917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.913917 (E_RNA) where: Base-Base interactions energy: -332.282 where: short stacking energy: -148.689 Base-Backbone interact. energy: -1.741 local terms energy: -171.891722 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -404.683857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.683857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.683857 (E_RNA) where: Base-Base interactions energy: -233.325 where: short stacking energy: -109.158 Base-Backbone interact. energy: -1.138 local terms energy: -170.221434 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -26.074 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: 88 Temperature: 1.300000 Total energy: -425.001601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.001601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.001601 (E_RNA) where: Base-Base interactions energy: -244.981 where: short stacking energy: -120.710 Base-Backbone interact. energy: 0.456 local terms energy: -180.476350 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -193.390764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.390764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.390764 (E_RNA) where: Base-Base interactions energy: -67.751 where: short stacking energy: -50.978 Base-Backbone interact. energy: 3.791 local terms energy: -129.430085 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: 6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -807.927976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.927976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.927976 (E_RNA) where: Base-Base interactions energy: -571.912 where: short stacking energy: -256.481 Base-Backbone interact. energy: -0.580 local terms energy: -235.435238 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -73.134 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: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -790.106537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.106537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.106537 (E_RNA) where: Base-Base interactions energy: -541.791 where: short stacking energy: -232.708 Base-Backbone interact. energy: 0.095 local terms energy: -248.410797 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -65.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -635.477696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.477696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.477696 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -211.169 Base-Backbone interact. energy: 0.672 local terms energy: -217.746897 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -53.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -687.133195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.133195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.133195 (E_RNA) where: Base-Base interactions energy: -485.907 where: short stacking energy: -198.043 Base-Backbone interact. energy: -3.173 local terms energy: -198.053249 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -54.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -608.755813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.755813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.755813 (E_RNA) where: Base-Base interactions energy: -405.953 where: short stacking energy: -185.972 Base-Backbone interact. energy: -0.561 local terms energy: -202.241150 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -54.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -535.331141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.331141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.331141 (E_RNA) where: Base-Base interactions energy: -355.951 where: short stacking energy: -161.073 Base-Backbone interact. energy: 3.267 local terms energy: -182.647062 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -36.383 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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -465.599283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.599283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.599283 (E_RNA) where: Base-Base interactions energy: -284.025 where: short stacking energy: -128.576 Base-Backbone interact. energy: -1.744 local terms energy: -179.830427 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -24.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -411.177816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.177816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.177816 (E_RNA) where: Base-Base interactions energy: -256.840 where: short stacking energy: -122.492 Base-Backbone interact. energy: 0.496 local terms energy: -154.833545 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -15.042 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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -390.630404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.630404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.630404 (E_RNA) where: Base-Base interactions energy: -217.541 where: short stacking energy: -116.042 Base-Backbone interact. energy: -1.118 local terms energy: -171.972298 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -215.851312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.851312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.851312 (E_RNA) where: Base-Base interactions energy: -72.272 where: short stacking energy: -68.125 Base-Backbone interact. energy: 0.369 local terms energy: -143.947673 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -796.529618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.529618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.529618 (E_RNA) where: Base-Base interactions energy: -541.396 where: short stacking energy: -225.559 Base-Backbone interact. energy: -0.381 local terms energy: -254.752710 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -65.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -804.123388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.123388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.123388 (E_RNA) where: Base-Base interactions energy: -560.668 where: short stacking energy: -248.285 Base-Backbone interact. energy: 0.617 local terms energy: -244.072586 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -70.847 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: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -711.314206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.314206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.314206 (E_RNA) where: Base-Base interactions energy: -499.512 where: short stacking energy: -200.791 Base-Backbone interact. energy: -0.201 local terms energy: -211.600987 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -53.261 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: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -619.523060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.523060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.523060 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -190.889 Base-Backbone interact. energy: 0.327 local terms energy: -204.451644 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -45.973 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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -598.855577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.855577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.855577 (E_RNA) where: Base-Base interactions energy: -402.497 where: short stacking energy: -196.737 Base-Backbone interact. energy: -0.253 local terms energy: -196.104802 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -599.404309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.404309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.404309 (E_RNA) where: Base-Base interactions energy: -388.463 where: short stacking energy: -180.183 Base-Backbone interact. energy: -0.788 local terms energy: -210.154299 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -53.803 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: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -531.554917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.554917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.554917 (E_RNA) where: Base-Base interactions energy: -347.947 where: short stacking energy: -166.168 Base-Backbone interact. energy: 0.528 local terms energy: -184.135674 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -26.325 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -361.445942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.445942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.445942 (E_RNA) where: Base-Base interactions energy: -213.228 where: short stacking energy: -108.277 Base-Backbone interact. energy: -0.779 local terms energy: -147.438669 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -377.609624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.609624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.609624 (E_RNA) where: Base-Base interactions energy: -223.978 where: short stacking energy: -116.334 Base-Backbone interact. energy: -0.484 local terms energy: -153.148038 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -19.930 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: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -199.678161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.678161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.678161 (E_RNA) where: Base-Base interactions energy: -67.117 where: short stacking energy: -63.641 Base-Backbone interact. energy: -1.766 local terms energy: -130.794905 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: 5.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -792.743447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.743447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.743447 (E_RNA) where: Base-Base interactions energy: -545.986 where: short stacking energy: -242.658 Base-Backbone interact. energy: -1.117 local terms energy: -245.640058 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -65.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -780.597117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.597117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.597117 (E_RNA) where: Base-Base interactions energy: -535.050 where: short stacking energy: -241.561 Base-Backbone interact. energy: -0.773 local terms energy: -244.774034 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -69.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -714.855666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.855666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.855666 (E_RNA) where: Base-Base interactions energy: -489.481 where: short stacking energy: -204.974 Base-Backbone interact. energy: -0.647 local terms energy: -224.728322 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -631.961373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.961373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.961373 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -188.956 Base-Backbone interact. energy: -1.920 local terms energy: -206.739745 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -617.117367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.117367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.117367 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -184.690 Base-Backbone interact. energy: 0.069 local terms energy: -205.785766 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -614.874552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.874552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.874552 (E_RNA) where: Base-Base interactions energy: -416.463 where: short stacking energy: -178.050 Base-Backbone interact. energy: -1.230 local terms energy: -197.181550 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -505.384023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.384023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.384023 (E_RNA) where: Base-Base interactions energy: -333.680 where: short stacking energy: -147.596 Base-Backbone interact. energy: -0.484 local terms energy: -171.219545 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -415.701473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.701473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.701473 (E_RNA) where: Base-Base interactions energy: -231.867 where: short stacking energy: -132.255 Base-Backbone interact. energy: -1.321 local terms energy: -182.514310 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -22.737 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: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -376.460944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.460944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.460944 (E_RNA) where: Base-Base interactions energy: -217.497 where: short stacking energy: -112.130 Base-Backbone interact. energy: -2.044 local terms energy: -156.920737 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -212.582071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.582071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.582071 (E_RNA) where: Base-Base interactions energy: -75.550 where: short stacking energy: -70.777 Base-Backbone interact. energy: 1.137 local terms energy: -138.169989 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -808.277278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.277278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.277278 (E_RNA) where: Base-Base interactions energy: -549.867 where: short stacking energy: -244.425 Base-Backbone interact. energy: -1.399 local terms energy: -257.011769 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -72.344 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: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -776.053191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.053191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.053191 (E_RNA) where: Base-Base interactions energy: -531.473 where: short stacking energy: -242.591 Base-Backbone interact. energy: -0.689 local terms energy: -243.890820 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -73.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -725.690968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.690968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.690968 (E_RNA) where: Base-Base interactions energy: -520.674 where: short stacking energy: -206.067 Base-Backbone interact. energy: -1.307 local terms energy: -203.710724 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -47.494 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -54.105 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: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -629.961713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.961713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.961713 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -193.429 Base-Backbone interact. energy: 1.352 local terms energy: -204.454970 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -630.254743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.254743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.254743 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -182.155 Base-Backbone interact. energy: 2.029 local terms energy: -215.200438 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -46.572 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: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -592.475687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.475687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.475687 (E_RNA) where: Base-Base interactions energy: -396.513 where: short stacking energy: -181.288 Base-Backbone interact. energy: -1.639 local terms energy: -194.323290 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -548.038931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.038931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.038931 (E_RNA) where: Base-Base interactions energy: -359.537 where: short stacking energy: -156.795 Base-Backbone interact. energy: 0.451 local terms energy: -188.952903 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -29.127 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: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -441.131361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.131361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.131361 (E_RNA) where: Base-Base interactions energy: -263.430 where: short stacking energy: -132.455 Base-Backbone interact. energy: -0.479 local terms energy: -177.222972 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -383.234988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.234988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.234988 (E_RNA) where: Base-Base interactions energy: -251.522 where: short stacking energy: -99.227 Base-Backbone interact. energy: 0.248 local terms energy: -131.961134 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -9.819 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: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -202.065159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.065159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.065159 (E_RNA) where: Base-Base interactions energy: -62.932 where: short stacking energy: -55.991 Base-Backbone interact. energy: 1.292 local terms energy: -140.424631 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: 2.796 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: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -803.796918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.796918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.796918 (E_RNA) where: Base-Base interactions energy: -548.713 where: short stacking energy: -246.691 Base-Backbone interact. energy: 1.015 local terms energy: -256.098618 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -69.731 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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -743.915460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.915460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.915460 (E_RNA) where: Base-Base interactions energy: -514.057 where: short stacking energy: -219.108 Base-Backbone interact. energy: -0.433 local terms energy: -229.426080 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -54.253 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: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -777.187124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.187124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.187124 (E_RNA) where: Base-Base interactions energy: -538.411 where: short stacking energy: -227.588 Base-Backbone interact. energy: -1.178 local terms energy: -237.597460 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -63.771 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: 93 Temperature: 1.050000 Total energy: -630.361576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.361576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.361576 (E_RNA) where: Base-Base interactions energy: -425.172 where: short stacking energy: -190.748 Base-Backbone interact. energy: -1.038 local terms energy: -204.151919 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -624.295499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.295499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.295499 (E_RNA) where: Base-Base interactions energy: -413.779 where: short stacking energy: -194.904 Base-Backbone interact. energy: -0.218 local terms energy: -210.298140 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -54.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -595.506443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.506443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.506443 (E_RNA) where: Base-Base interactions energy: -406.617 where: short stacking energy: -174.306 Base-Backbone interact. energy: 2.964 local terms energy: -191.853340 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -47.842 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: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -538.188856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.188856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.188856 (E_RNA) where: Base-Base interactions energy: -349.159 where: short stacking energy: -154.907 Base-Backbone interact. energy: 1.666 local terms energy: -190.695428 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -33.748 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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -439.202240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.202240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.202240 (E_RNA) where: Base-Base interactions energy: -263.124 where: short stacking energy: -126.164 Base-Backbone interact. energy: -0.299 local terms energy: -175.779356 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -427.333931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.333931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.333931 (E_RNA) where: Base-Base interactions energy: -261.087 where: short stacking energy: -133.659 Base-Backbone interact. energy: -0.430 local terms energy: -165.816827 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -32.377 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: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -204.011507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.011507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.011507 (E_RNA) where: Base-Base interactions energy: -82.610 where: short stacking energy: -67.434 Base-Backbone interact. energy: -1.012 local terms energy: -120.389441 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: 7.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -805.243551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.243551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.243551 (E_RNA) where: Base-Base interactions energy: -554.301 where: short stacking energy: -240.609 Base-Backbone interact. energy: 0.804 local terms energy: -251.746002 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -70.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -741.626211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.626211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.626211 (E_RNA) where: Base-Base interactions energy: -530.297 where: short stacking energy: -228.515 Base-Backbone interact. energy: -0.183 local terms energy: -211.145907 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -60.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -762.008872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.008872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.008872 (E_RNA) where: Base-Base interactions energy: -541.742 where: short stacking energy: -222.005 Base-Backbone interact. energy: 2.045 local terms energy: -222.312128 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -61.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -648.291750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.291750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.291750 (E_RNA) where: Base-Base interactions energy: -426.246 where: short stacking energy: -186.665 Base-Backbone interact. energy: 0.178 local terms energy: -222.224280 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -625.179050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.179050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.179050 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -201.818 Base-Backbone interact. energy: -0.175 local terms energy: -213.410189 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -594.304220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.304220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.304220 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -190.187 Base-Backbone interact. energy: -0.960 local terms energy: -200.486003 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -54.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -566.984441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.984441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.984441 (E_RNA) where: Base-Base interactions energy: -376.658 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.828 local terms energy: -189.498323 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -396.220763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.220763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.220763 (E_RNA) where: Base-Base interactions energy: -232.044 where: short stacking energy: -111.428 Base-Backbone interact. energy: -0.469 local terms energy: -163.708352 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -366.031360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.031360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.031360 (E_RNA) where: Base-Base interactions energy: -233.053 where: short stacking energy: -99.351 Base-Backbone interact. energy: 2.676 local terms energy: -135.654110 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -205.724755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.724755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.724755 (E_RNA) where: Base-Base interactions energy: -93.774 where: short stacking energy: -77.532 Base-Backbone interact. energy: 3.408 local terms energy: -115.358661 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: 6.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -819.364536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.364536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.364536 (E_RNA) where: Base-Base interactions energy: -561.748 where: short stacking energy: -248.782 Base-Backbone interact. energy: 0.498 local terms energy: -258.115233 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -73.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -784.945033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.945033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.945033 (E_RNA) where: Base-Base interactions energy: -553.740 where: short stacking energy: -250.159 Base-Backbone interact. energy: -0.391 local terms energy: -230.813412 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -68.034 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: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -747.592301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.592301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.592301 (E_RNA) where: Base-Base interactions energy: -531.082 where: short stacking energy: -213.255 Base-Backbone interact. energy: 0.542 local terms energy: -217.052908 where: bonds (distance) C4'-P energy: -48.892 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -62.369 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: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -628.421333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.421333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.421333 (E_RNA) where: Base-Base interactions energy: -431.243 where: short stacking energy: -185.933 Base-Backbone interact. energy: -0.453 local terms energy: -196.725898 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -48.109 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: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -635.750677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.750677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.750677 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -193.874 Base-Backbone interact. energy: -0.736 local terms energy: -200.233916 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -34.079 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -569.256536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.256536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.256536 (E_RNA) where: Base-Base interactions energy: -386.106 where: short stacking energy: -171.401 Base-Backbone interact. energy: 1.615 local terms energy: -184.765162 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -506.081960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.081960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.081960 (E_RNA) where: Base-Base interactions energy: -340.180 where: short stacking energy: -153.601 Base-Backbone interact. energy: 1.221 local terms energy: -167.123168 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -411.269964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.269964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.269964 (E_RNA) where: Base-Base interactions energy: -246.533 where: short stacking energy: -113.041 Base-Backbone interact. energy: -0.532 local terms energy: -164.204589 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -378.510187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.510187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.510187 (E_RNA) where: Base-Base interactions energy: -226.056 where: short stacking energy: -102.558 Base-Backbone interact. energy: -0.758 local terms energy: -151.696169 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -200.332189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.332189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.332189 (E_RNA) where: Base-Base interactions energy: -56.141 where: short stacking energy: -49.065 Base-Backbone interact. energy: 0.551 local terms energy: -144.742288 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: 2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -801.695617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.695617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.695617 (E_RNA) where: Base-Base interactions energy: -566.539 where: short stacking energy: -242.249 Base-Backbone interact. energy: 1.932 local terms energy: -237.088302 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -68.943 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: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -775.115139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.115139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.115139 (E_RNA) where: Base-Base interactions energy: -529.903 where: short stacking energy: -228.601 Base-Backbone interact. energy: -0.169 local terms energy: -245.042378 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -67.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -724.908061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.908061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.908061 (E_RNA) where: Base-Base interactions energy: -518.251 where: short stacking energy: -227.466 Base-Backbone interact. energy: 2.130 local terms energy: -208.786511 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -55.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -626.301656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.301656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.301656 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -187.820 Base-Backbone interact. energy: -0.196 local terms energy: -201.599021 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -42.659 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: 96 Temperature: 1.100000 Total energy: -602.334874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.334874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.334874 (E_RNA) where: Base-Base interactions energy: -400.081 where: short stacking energy: -189.289 Base-Backbone interact. energy: 0.122 local terms energy: -202.375979 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -594.760446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.760446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.760446 (E_RNA) where: Base-Base interactions energy: -401.281 where: short stacking energy: -180.033 Base-Backbone interact. energy: 2.044 local terms energy: -195.523107 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -541.162053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.162053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.162053 (E_RNA) where: Base-Base interactions energy: -352.253 where: short stacking energy: -147.005 Base-Backbone interact. energy: -0.437 local terms energy: -188.471908 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -447.544714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.544714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.544714 (E_RNA) where: Base-Base interactions energy: -267.046 where: short stacking energy: -129.631 Base-Backbone interact. energy: -0.280 local terms energy: -180.217929 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -386.416184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.416184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.416184 (E_RNA) where: Base-Base interactions energy: -235.885 where: short stacking energy: -109.793 Base-Backbone interact. energy: -1.549 local terms energy: -148.982494 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -10.329 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: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -228.756445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.756445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.756445 (E_RNA) where: Base-Base interactions energy: -97.337 where: short stacking energy: -60.560 Base-Backbone interact. energy: -0.827 local terms energy: -130.592404 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: 11.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -810.670892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.670892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.670892 (E_RNA) where: Base-Base interactions energy: -556.934 where: short stacking energy: -242.357 Base-Backbone interact. energy: 1.428 local terms energy: -255.165612 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -67.359 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -775.821704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.821704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.821704 (E_RNA) where: Base-Base interactions energy: -535.957 where: short stacking energy: -235.737 Base-Backbone interact. energy: -0.587 local terms energy: -239.277630 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -64.766 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: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -728.384368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.384368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.384368 (E_RNA) where: Base-Base interactions energy: -515.615 where: short stacking energy: -217.900 Base-Backbone interact. energy: 1.364 local terms energy: -214.133181 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -52.979 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: 97 Temperature: 1.050000 Total energy: -684.870139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.870139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.870139 (E_RNA) where: Base-Base interactions energy: -463.392 where: short stacking energy: -220.236 Base-Backbone interact. energy: -0.087 local terms energy: -221.390879 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -58.278 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: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -624.371893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.371893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.371893 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -205.562 Base-Backbone interact. energy: 1.302 local terms energy: -197.122487 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -53.400 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: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -581.525403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.525403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.525403 (E_RNA) where: Base-Base interactions energy: -408.502 where: short stacking energy: -186.299 Base-Backbone interact. energy: -0.576 local terms energy: -172.447020 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -36.599 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: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -523.261984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.261984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.261984 (E_RNA) where: Base-Base interactions energy: -357.735 where: short stacking energy: -168.456 Base-Backbone interact. energy: -1.168 local terms energy: -164.358285 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -445.163589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.163589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.163589 (E_RNA) where: Base-Base interactions energy: -276.117 where: short stacking energy: -143.318 Base-Backbone interact. energy: -0.274 local terms energy: -168.772816 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -34.189 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: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -372.418546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.418546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.418546 (E_RNA) where: Base-Base interactions energy: -214.339 where: short stacking energy: -101.871 Base-Backbone interact. energy: -1.624 local terms energy: -156.454888 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -339.904173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.904173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.904173 (E_RNA) where: Base-Base interactions energy: -200.376 where: short stacking energy: -111.694 Base-Backbone interact. energy: 3.287 local terms energy: -142.814529 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -13.227 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: 98 Temperature: 0.900000 Total energy: -819.290436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.290436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.290436 (E_RNA) where: Base-Base interactions energy: -562.256 where: short stacking energy: -254.813 Base-Backbone interact. energy: -1.752 local terms energy: -255.282542 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -73.371 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: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -760.475636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.475636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.475636 (E_RNA) where: Base-Base interactions energy: -524.088 where: short stacking energy: -236.458 Base-Backbone interact. energy: -0.342 local terms energy: -236.045725 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -65.297 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: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -734.645108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.645108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.645108 (E_RNA) where: Base-Base interactions energy: -521.968 where: short stacking energy: -213.387 Base-Backbone interact. energy: 0.433 local terms energy: -213.109604 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -57.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -653.975189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.975189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.975189 (E_RNA) where: Base-Base interactions energy: -447.772 where: short stacking energy: -207.085 Base-Backbone interact. energy: -0.498 local terms energy: -205.705482 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -53.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -604.553745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.553745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.553745 (E_RNA) where: Base-Base interactions energy: -399.823 where: short stacking energy: -180.556 Base-Backbone interact. energy: -0.666 local terms energy: -204.064676 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -562.192229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.192229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.192229 (E_RNA) where: Base-Base interactions energy: -370.395 where: short stacking energy: -151.980 Base-Backbone interact. energy: -1.861 local terms energy: -189.936163 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -37.867 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: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -551.906122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.906122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.906122 (E_RNA) where: Base-Base interactions energy: -370.579 where: short stacking energy: -159.744 Base-Backbone interact. energy: -2.175 local terms energy: -179.151988 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -431.488402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.488402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.488402 (E_RNA) where: Base-Base interactions energy: -271.833 where: short stacking energy: -146.873 Base-Backbone interact. energy: -0.181 local terms energy: -159.473938 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -29.170 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: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -393.156253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.156253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.156253 (E_RNA) where: Base-Base interactions energy: -237.232 where: short stacking energy: -131.135 Base-Backbone interact. energy: -0.010 local terms energy: -155.914711 where: bonds (distance) C4'-P energy: -34.928 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -357.873625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.873625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.873625 (E_RNA) where: Base-Base interactions energy: -208.746 where: short stacking energy: -98.891 Base-Backbone interact. energy: 5.015 local terms energy: -154.142597 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -13.258 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -803.870213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.870213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.870213 (E_RNA) where: Base-Base interactions energy: -556.881 where: short stacking energy: -239.544 Base-Backbone interact. energy: -0.464 local terms energy: -246.525370 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -761.177605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.177605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.177605 (E_RNA) where: Base-Base interactions energy: -548.758 where: short stacking energy: -216.550 Base-Backbone interact. energy: 1.068 local terms energy: -213.486809 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -52.181 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: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -748.044640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.044640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.044640 (E_RNA) where: Base-Base interactions energy: -516.908 where: short stacking energy: -232.770 Base-Backbone interact. energy: -1.827 local terms energy: -229.309761 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -65.427 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -633.866771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.866771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.866771 (E_RNA) where: Base-Base interactions energy: -425.108 where: short stacking energy: -198.436 Base-Backbone interact. energy: -1.562 local terms energy: -207.195946 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -609.035202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.035202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.035202 (E_RNA) where: Base-Base interactions energy: -394.968 where: short stacking energy: -191.976 Base-Backbone interact. energy: -0.769 local terms energy: -213.298055 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -53.227 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: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -599.507970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.507970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.507970 (E_RNA) where: Base-Base interactions energy: -402.794 where: short stacking energy: -177.132 Base-Backbone interact. energy: -0.219 local terms energy: -196.495090 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -47.453 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: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -526.683824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.683824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.683824 (E_RNA) where: Base-Base interactions energy: -351.164 where: short stacking energy: -155.084 Base-Backbone interact. energy: -1.684 local terms energy: -173.836102 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -424.754250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.754250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.754250 (E_RNA) where: Base-Base interactions energy: -254.968 where: short stacking energy: -122.840 Base-Backbone interact. energy: -0.482 local terms energy: -169.303835 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -403.460457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.460457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.460457 (E_RNA) where: Base-Base interactions energy: -247.031 where: short stacking energy: -119.709 Base-Backbone interact. energy: 2.660 local terms energy: -159.089542 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -374.096867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.096867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.096867 (E_RNA) where: Base-Base interactions energy: -224.305 where: short stacking energy: -104.365 Base-Backbone interact. energy: -0.136 local terms energy: -149.656075 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -779.633658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.633658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.633658 (E_RNA) where: Base-Base interactions energy: -557.905 where: short stacking energy: -222.596 Base-Backbone interact. energy: -0.111 local terms energy: -221.618114 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -57.266 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -809.047527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.047527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.047527 (E_RNA) where: Base-Base interactions energy: -571.476 where: short stacking energy: -253.734 Base-Backbone interact. energy: -1.004 local terms energy: -236.567855 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -71.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -746.355840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.355840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.355840 (E_RNA) where: Base-Base interactions energy: -527.540 where: short stacking energy: -237.754 Base-Backbone interact. energy: -0.905 local terms energy: -217.911505 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -59.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -686.992314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.992314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.992314 (E_RNA) where: Base-Base interactions energy: -451.181 where: short stacking energy: -214.873 Base-Backbone interact. energy: -2.813 local terms energy: -232.997714 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -60.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -604.344296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.344296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.344296 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -180.678 Base-Backbone interact. energy: 0.095 local terms energy: -193.598646 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -623.804108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.804108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.804108 (E_RNA) where: Base-Base interactions energy: -407.756 where: short stacking energy: -203.027 Base-Backbone interact. energy: -0.291 local terms energy: -215.756631 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -28.430 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: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -465.404620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.404620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.404620 (E_RNA) where: Base-Base interactions energy: -297.543 where: short stacking energy: -133.073 Base-Backbone interact. energy: -2.238 local terms energy: -165.622761 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -473.598239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.598239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.598239 (E_RNA) where: Base-Base interactions energy: -297.950 where: short stacking energy: -148.617 Base-Backbone interact. energy: -1.423 local terms energy: -174.224911 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -38.657 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: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -408.894160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.894160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.894160 (E_RNA) where: Base-Base interactions energy: -250.433 where: short stacking energy: -105.456 Base-Backbone interact. energy: -0.207 local terms energy: -158.255043 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -15.878 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: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -395.102265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.102265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.102265 (E_RNA) where: Base-Base interactions energy: -241.754 where: short stacking energy: -103.266 Base-Backbone interact. energy: -0.367 local terms energy: -152.981404 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -780.670431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.670431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.670431 (E_RNA) where: Base-Base interactions energy: -550.528 where: short stacking energy: -214.130 Base-Backbone interact. energy: -0.574 local terms energy: -229.568509 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -53.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -811.951973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.951973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.951973 (E_RNA) where: Base-Base interactions energy: -558.751 where: short stacking energy: -251.022 Base-Backbone interact. energy: -0.342 local terms energy: -252.859565 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -73.418 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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -746.035557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.035557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.035557 (E_RNA) where: Base-Base interactions energy: -517.539 where: short stacking energy: -207.400 Base-Backbone interact. energy: -1.562 local terms energy: -226.934896 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -58.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -681.679519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.679519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.679519 (E_RNA) where: Base-Base interactions energy: -461.400 where: short stacking energy: -227.395 Base-Backbone interact. energy: -1.999 local terms energy: -218.280618 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -68.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -607.563630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.563630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.563630 (E_RNA) where: Base-Base interactions energy: -398.386 where: short stacking energy: -177.148 Base-Backbone interact. energy: -1.437 local terms energy: -207.740239 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -591.829531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.829531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.829531 (E_RNA) where: Base-Base interactions energy: -403.790 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.854 local terms energy: -187.184847 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -465.625698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.625698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.625698 (E_RNA) where: Base-Base interactions energy: -296.613 where: short stacking energy: -122.984 Base-Backbone interact. energy: -3.261 local terms energy: -165.750995 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -470.332908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.332908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.332908 (E_RNA) where: Base-Base interactions energy: -296.889 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.561 local terms energy: -172.883167 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -39.463 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: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -398.105842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.105842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.105842 (E_RNA) where: Base-Base interactions energy: -231.586 where: short stacking energy: -124.698 Base-Backbone interact. energy: 0.972 local terms energy: -167.491886 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -19.359 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: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -408.167224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.167224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.167224 (E_RNA) where: Base-Base interactions energy: -270.094 where: short stacking energy: -137.466 Base-Backbone interact. energy: -0.465 local terms energy: -137.607481 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -28.998 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: 102 Temperature: 0.900000 Total energy: -815.920484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.920484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.920484 (E_RNA) where: Base-Base interactions energy: -563.885 where: short stacking energy: -246.596 Base-Backbone interact. energy: 0.064 local terms energy: -252.100046 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -72.738 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: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -755.410556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.410556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.410556 (E_RNA) where: Base-Base interactions energy: -530.953 where: short stacking energy: -215.425 Base-Backbone interact. energy: 1.492 local terms energy: -225.949362 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -57.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -765.782368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.782368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.782368 (E_RNA) where: Base-Base interactions energy: -525.670 where: short stacking energy: -232.382 Base-Backbone interact. energy: -0.741 local terms energy: -239.372012 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -64.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -670.725784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.725784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.725784 (E_RNA) where: Base-Base interactions energy: -442.211 where: short stacking energy: -207.009 Base-Backbone interact. energy: 0.301 local terms energy: -228.815565 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -60.245 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -629.253574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.253574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.253574 (E_RNA) where: Base-Base interactions energy: -420.467 where: short stacking energy: -191.251 Base-Backbone interact. energy: -0.267 local terms energy: -208.518980 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -30.843 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: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -616.336148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.336148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.336148 (E_RNA) where: Base-Base interactions energy: -420.820 where: short stacking energy: -190.616 Base-Backbone interact. energy: -1.354 local terms energy: -194.161549 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -53.282 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: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -540.903965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.903965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.903965 (E_RNA) where: Base-Base interactions energy: -380.182 where: short stacking energy: -169.465 Base-Backbone interact. energy: 1.289 local terms energy: -162.011044 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -33.574 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: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -495.084953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.084953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.084953 (E_RNA) where: Base-Base interactions energy: -311.645 where: short stacking energy: -139.481 Base-Backbone interact. energy: -1.765 local terms energy: -181.674907 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -400.537796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.537796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.537796 (E_RNA) where: Base-Base interactions energy: -243.944 where: short stacking energy: -117.591 Base-Backbone interact. energy: -1.721 local terms energy: -154.872689 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -328.784916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.784916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.784916 (E_RNA) where: Base-Base interactions energy: -177.253 where: short stacking energy: -95.415 Base-Backbone interact. energy: -0.558 local terms energy: -150.973291 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -798.028883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.028883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.028883 (E_RNA) where: Base-Base interactions energy: -553.858 where: short stacking energy: -248.662 Base-Backbone interact. energy: -0.226 local terms energy: -243.944301 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -70.596 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: 103 Temperature: 0.950000 Total energy: -777.528095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.528095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.528095 (E_RNA) where: Base-Base interactions energy: -544.869 where: short stacking energy: -231.432 Base-Backbone interact. energy: -2.555 local terms energy: -230.103925 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -730.426487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.426487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.426487 (E_RNA) where: Base-Base interactions energy: -517.494 where: short stacking energy: -204.643 Base-Backbone interact. energy: -0.814 local terms energy: -212.119012 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -660.383782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.383782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.383782 (E_RNA) where: Base-Base interactions energy: -442.710 where: short stacking energy: -200.871 Base-Backbone interact. energy: -0.567 local terms energy: -217.106723 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -608.353515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.353515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.353515 (E_RNA) where: Base-Base interactions energy: -411.835 where: short stacking energy: -181.969 Base-Backbone interact. energy: -0.520 local terms energy: -195.998259 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -597.693517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.693517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.693517 (E_RNA) where: Base-Base interactions energy: -413.122 where: short stacking energy: -167.010 Base-Backbone interact. energy: 0.474 local terms energy: -185.044979 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -554.800870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.800870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.800870 (E_RNA) where: Base-Base interactions energy: -373.510 where: short stacking energy: -178.276 Base-Backbone interact. energy: 0.932 local terms energy: -182.223205 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -45.789 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: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -488.466476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.466476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.466476 (E_RNA) where: Base-Base interactions energy: -321.847 where: short stacking energy: -147.948 Base-Backbone interact. energy: -1.520 local terms energy: -165.099628 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -26.748 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: 103 Temperature: 1.300000 Total energy: -387.923771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.923771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.923771 (E_RNA) where: Base-Base interactions energy: -232.260 where: short stacking energy: -114.555 Base-Backbone interact. energy: -0.262 local terms energy: -155.401119 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -376.264355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.264355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.264355 (E_RNA) where: Base-Base interactions energy: -219.770 where: short stacking energy: -118.313 Base-Backbone interact. energy: -0.150 local terms energy: -156.344156 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -785.436051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.436051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.436051 (E_RNA) where: Base-Base interactions energy: -545.522 where: short stacking energy: -229.633 Base-Backbone interact. energy: -0.921 local terms energy: -238.992456 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -63.388 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: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -787.554116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.554116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.554116 (E_RNA) where: Base-Base interactions energy: -556.675 where: short stacking energy: -241.515 Base-Backbone interact. energy: -0.306 local terms energy: -230.573314 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -71.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -724.398569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.398569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.398569 (E_RNA) where: Base-Base interactions energy: -500.744 where: short stacking energy: -211.447 Base-Backbone interact. energy: -1.041 local terms energy: -222.614264 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -51.197 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: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -659.343726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.343726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.343726 (E_RNA) where: Base-Base interactions energy: -437.343 where: short stacking energy: -205.111 Base-Backbone interact. energy: -0.442 local terms energy: -221.558383 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -55.715 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -608.846713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.846713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.846713 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -174.665 Base-Backbone interact. energy: 2.524 local terms energy: -199.680573 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -40.774 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: 104 Temperature: 1.150000 Total energy: -566.315328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.315328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.315328 (E_RNA) where: Base-Base interactions energy: -370.852 where: short stacking energy: -173.289 Base-Backbone interact. energy: -0.926 local terms energy: -194.536822 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -508.138967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.138967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.138967 (E_RNA) where: Base-Base interactions energy: -333.566 where: short stacking energy: -157.296 Base-Backbone interact. energy: -1.294 local terms energy: -173.278672 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -515.294597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.294597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.294597 (E_RNA) where: Base-Base interactions energy: -339.420 where: short stacking energy: -160.168 Base-Backbone interact. energy: -1.431 local terms energy: -174.443359 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -366.872752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.872752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.872752 (E_RNA) where: Base-Base interactions energy: -197.588 where: short stacking energy: -95.142 Base-Backbone interact. energy: -0.034 local terms energy: -169.250612 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -12.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -352.874104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.874104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.874104 (E_RNA) where: Base-Base interactions energy: -197.167 where: short stacking energy: -88.977 Base-Backbone interact. energy: 0.712 local terms energy: -156.419456 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -781.285958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.285958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.285958 (E_RNA) where: Base-Base interactions energy: -541.672 where: short stacking energy: -237.204 Base-Backbone interact. energy: -0.919 local terms energy: -238.694947 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -65.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -798.896939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.896939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.896939 (E_RNA) where: Base-Base interactions energy: -564.222 where: short stacking energy: -255.152 Base-Backbone interact. energy: -0.387 local terms energy: -234.288355 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -70.140 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: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -728.900309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.900309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.900309 (E_RNA) where: Base-Base interactions energy: -496.585 where: short stacking energy: -214.117 Base-Backbone interact. energy: -1.009 local terms energy: -231.306130 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -55.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -637.726865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.726865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.726865 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -193.850 Base-Backbone interact. energy: -1.042 local terms energy: -205.000955 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -630.043954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.043954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.043954 (E_RNA) where: Base-Base interactions energy: -417.382 where: short stacking energy: -187.562 Base-Backbone interact. energy: 0.437 local terms energy: -213.098189 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -582.457677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.457677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.457677 (E_RNA) where: Base-Base interactions energy: -394.222 where: short stacking energy: -168.750 Base-Backbone interact. energy: -2.365 local terms energy: -185.870701 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -43.220 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: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -469.402718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.402718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.402718 (E_RNA) where: Base-Base interactions energy: -295.219 where: short stacking energy: -126.741 Base-Backbone interact. energy: 0.050 local terms energy: -174.234207 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -499.178306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.178306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.178306 (E_RNA) where: Base-Base interactions energy: -320.859 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.666 local terms energy: -177.653876 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -373.810635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.810635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.810635 (E_RNA) where: Base-Base interactions energy: -233.520 where: short stacking energy: -135.554 Base-Backbone interact. energy: 0.406 local terms energy: -140.695939 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -354.177261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.177261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.177261 (E_RNA) where: Base-Base interactions energy: -197.756 where: short stacking energy: -97.003 Base-Backbone interact. energy: -1.929 local terms energy: -154.492448 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -821.654953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.654953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.654953 (E_RNA) where: Base-Base interactions energy: -565.239 where: short stacking energy: -248.988 Base-Backbone interact. energy: 1.349 local terms energy: -257.764849 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -72.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -775.360413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.360413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.360413 (E_RNA) where: Base-Base interactions energy: -537.033 where: short stacking energy: -226.756 Base-Backbone interact. energy: -1.520 local terms energy: -236.807893 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -63.534 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: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -698.863237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.863237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.863237 (E_RNA) where: Base-Base interactions energy: -497.025 where: short stacking energy: -207.121 Base-Backbone interact. energy: -1.367 local terms energy: -200.471249 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -649.924695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.924695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.924695 (E_RNA) where: Base-Base interactions energy: -430.414 where: short stacking energy: -209.938 Base-Backbone interact. energy: -1.001 local terms energy: -218.509691 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -57.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -629.841946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.841946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.841946 (E_RNA) where: Base-Base interactions energy: -408.173 where: short stacking energy: -191.785 Base-Backbone interact. energy: -0.620 local terms energy: -221.048862 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -57.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -582.044895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.044895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.044895 (E_RNA) where: Base-Base interactions energy: -368.891 where: short stacking energy: -182.595 Base-Backbone interact. energy: -0.373 local terms energy: -212.781219 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -538.794997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.794997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.794997 (E_RNA) where: Base-Base interactions energy: -364.424 where: short stacking energy: -173.545 Base-Backbone interact. energy: -1.156 local terms energy: -173.214685 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -461.966339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.966339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.966339 (E_RNA) where: Base-Base interactions energy: -285.719 where: short stacking energy: -130.822 Base-Backbone interact. energy: -0.044 local terms energy: -176.203436 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -386.841021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.841021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.841021 (E_RNA) where: Base-Base interactions energy: -225.318 where: short stacking energy: -112.690 Base-Backbone interact. energy: 0.700 local terms energy: -162.223566 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -24.113 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: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -348.900915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.900915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.900915 (E_RNA) where: Base-Base interactions energy: -201.244 where: short stacking energy: -100.073 Base-Backbone interact. energy: -0.536 local terms energy: -147.121452 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -827.198936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.198936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.198936 (E_RNA) where: Base-Base interactions energy: -570.458 where: short stacking energy: -255.809 Base-Backbone interact. energy: -0.470 local terms energy: -256.270554 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -74.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -776.707995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.707995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.707995 (E_RNA) where: Base-Base interactions energy: -540.059 where: short stacking energy: -235.881 Base-Backbone interact. energy: -1.762 local terms energy: -234.887473 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -679.861548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.861548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.861548 (E_RNA) where: Base-Base interactions energy: -462.357 where: short stacking energy: -209.058 Base-Backbone interact. energy: -1.037 local terms energy: -216.467908 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -657.006315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.006315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.006315 (E_RNA) where: Base-Base interactions energy: -432.643 where: short stacking energy: -196.070 Base-Backbone interact. energy: -0.975 local terms energy: -223.388888 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -58.035 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: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -639.077739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.077739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.077739 (E_RNA) where: Base-Base interactions energy: -430.948 where: short stacking energy: -201.051 Base-Backbone interact. energy: -0.277 local terms energy: -207.852688 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -585.881249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.881249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.881249 (E_RNA) where: Base-Base interactions energy: -381.262 where: short stacking energy: -171.089 Base-Backbone interact. energy: -0.501 local terms energy: -204.117420 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -493.377815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.377815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.377815 (E_RNA) where: Base-Base interactions energy: -304.430 where: short stacking energy: -153.434 Base-Backbone interact. energy: -1.425 local terms energy: -187.522844 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -31.904 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: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -458.100315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.100315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.100315 (E_RNA) where: Base-Base interactions energy: -294.004 where: short stacking energy: -138.207 Base-Backbone interact. energy: 1.758 local terms energy: -165.854529 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -406.671043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.671043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.671043 (E_RNA) where: Base-Base interactions energy: -249.824 where: short stacking energy: -127.966 Base-Backbone interact. energy: 0.804 local terms energy: -157.651194 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -27.875 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: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -351.982215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.982215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.982215 (E_RNA) where: Base-Base interactions energy: -208.156 where: short stacking energy: -102.520 Base-Backbone interact. energy: 0.031 local terms energy: -143.857429 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -810.669943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.669943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.669943 (E_RNA) where: Base-Base interactions energy: -552.185 where: short stacking energy: -248.607 Base-Backbone interact. energy: -1.023 local terms energy: -257.461975 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -75.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -777.386855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.386855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.386855 (E_RNA) where: Base-Base interactions energy: -533.792 where: short stacking energy: -247.626 Base-Backbone interact. energy: -1.245 local terms energy: -242.349479 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -64.343 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: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -703.135081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.135081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.135081 (E_RNA) where: Base-Base interactions energy: -487.828 where: short stacking energy: -221.340 Base-Backbone interact. energy: -1.525 local terms energy: -213.781516 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -652.641296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.641296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.641296 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -198.506 Base-Backbone interact. energy: -0.888 local terms energy: -213.483747 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -51.873 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: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -617.844497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.844497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.844497 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -178.785 Base-Backbone interact. energy: 0.652 local terms energy: -202.382537 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -53.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -577.392975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.392975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.392975 (E_RNA) where: Base-Base interactions energy: -376.847 where: short stacking energy: -180.710 Base-Backbone interact. energy: -0.715 local terms energy: -199.831082 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -545.287352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.287352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.287352 (E_RNA) where: Base-Base interactions energy: -364.750 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.869 local terms energy: -179.667872 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -459.777159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.777159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.777159 (E_RNA) where: Base-Base interactions energy: -300.974 where: short stacking energy: -134.113 Base-Backbone interact. energy: -0.883 local terms energy: -157.920654 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -410.915859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.915859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.915859 (E_RNA) where: Base-Base interactions energy: -240.875 where: short stacking energy: -129.566 Base-Backbone interact. energy: -0.938 local terms energy: -169.102585 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -342.167197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.167197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.167197 (E_RNA) where: Base-Base interactions energy: -194.265 where: short stacking energy: -94.177 Base-Backbone interact. energy: -0.222 local terms energy: -147.680087 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -13.833 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: 109 Temperature: 0.900000 Total energy: -815.019591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.019591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.019591 (E_RNA) where: Base-Base interactions energy: -558.600 where: short stacking energy: -256.939 Base-Backbone interact. energy: 0.161 local terms energy: -256.580750 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -41.896 tors. eta vs tors. theta energy: -73.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -771.085767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.085767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.085767 (E_RNA) where: Base-Base interactions energy: -533.319 where: short stacking energy: -233.523 Base-Backbone interact. energy: -1.437 local terms energy: -236.329846 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -65.409 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: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -689.315157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.315157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.315157 (E_RNA) where: Base-Base interactions energy: -482.676 where: short stacking energy: -202.775 Base-Backbone interact. energy: 1.663 local terms energy: -208.302728 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -635.454792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.454792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.454792 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -199.894 Base-Backbone interact. energy: -0.828 local terms energy: -202.870293 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -53.209 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -619.933646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.933646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.933646 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -188.786 Base-Backbone interact. energy: -0.888 local terms energy: -187.084990 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -513.514822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.514822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.514822 (E_RNA) where: Base-Base interactions energy: -327.101 where: short stacking energy: -176.574 Base-Backbone interact. energy: -1.232 local terms energy: -185.182420 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -527.391793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.391793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.391793 (E_RNA) where: Base-Base interactions energy: -345.818 where: short stacking energy: -146.540 Base-Backbone interact. energy: -0.488 local terms energy: -181.085791 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -38.263 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: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -484.759030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.759030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.759030 (E_RNA) where: Base-Base interactions energy: -303.089 where: short stacking energy: -150.071 Base-Backbone interact. energy: -1.041 local terms energy: -180.629370 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -33.088 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: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -355.267283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.267283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.267283 (E_RNA) where: Base-Base interactions energy: -211.267 where: short stacking energy: -104.052 Base-Backbone interact. energy: 5.092 local terms energy: -149.092539 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -11.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -383.969574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.969574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.969574 (E_RNA) where: Base-Base interactions energy: -237.327 where: short stacking energy: -104.256 Base-Backbone interact. energy: 1.241 local terms energy: -147.883416 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -809.234779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.234779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.234779 (E_RNA) where: Base-Base interactions energy: -564.529 where: short stacking energy: -254.821 Base-Backbone interact. energy: -0.268 local terms energy: -244.437875 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -71.195 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: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -774.607433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.607433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.607433 (E_RNA) where: Base-Base interactions energy: -539.190 where: short stacking energy: -240.359 Base-Backbone interact. energy: 0.001 local terms energy: -235.418867 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -59.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -706.741059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.741059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.741059 (E_RNA) where: Base-Base interactions energy: -494.641 where: short stacking energy: -223.748 Base-Backbone interact. energy: 0.729 local terms energy: -212.828432 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -631.368847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.368847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.368847 (E_RNA) where: Base-Base interactions energy: -428.165 where: short stacking energy: -212.337 Base-Backbone interact. energy: -1.570 local terms energy: -201.633922 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -616.168069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.168069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.168069 (E_RNA) where: Base-Base interactions energy: -405.735 where: short stacking energy: -183.160 Base-Backbone interact. energy: 0.149 local terms energy: -210.582423 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -47.306 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: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -536.974012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.974012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.974012 (E_RNA) where: Base-Base interactions energy: -346.786 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.105 local terms energy: -190.082992 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -35.203 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -519.147155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.147155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.147155 (E_RNA) where: Base-Base interactions energy: -340.840 where: short stacking energy: -159.065 Base-Backbone interact. energy: 0.089 local terms energy: -178.396447 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -27.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -532.161809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.161809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.161809 (E_RNA) where: Base-Base interactions energy: -366.030 where: short stacking energy: -148.622 Base-Backbone interact. energy: -1.753 local terms energy: -164.378949 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -373.226823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.226823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.226823 (E_RNA) where: Base-Base interactions energy: -229.522 where: short stacking energy: -114.115 Base-Backbone interact. energy: -0.700 local terms energy: -143.004692 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -8.197 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: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -350.755578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.755578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.755578 (E_RNA) where: Base-Base interactions energy: -192.469 where: short stacking energy: -108.653 Base-Backbone interact. energy: -1.585 local terms energy: -156.701573 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -812.176649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.176649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.176649 (E_RNA) where: Base-Base interactions energy: -560.784 where: short stacking energy: -244.713 Base-Backbone interact. energy: -0.844 local terms energy: -250.548381 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -74.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -781.229002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.229002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.229002 (E_RNA) where: Base-Base interactions energy: -542.811 where: short stacking energy: -247.561 Base-Backbone interact. energy: -0.422 local terms energy: -237.995213 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -68.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -702.746199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.746199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.746199 (E_RNA) where: Base-Base interactions energy: -478.029 where: short stacking energy: -210.905 Base-Backbone interact. energy: -1.073 local terms energy: -223.644216 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -54.168 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: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -631.230971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.230971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.230971 (E_RNA) where: Base-Base interactions energy: -410.307 where: short stacking energy: -188.073 Base-Backbone interact. energy: -0.972 local terms energy: -219.952460 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -55.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -631.471805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.471805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.471805 (E_RNA) where: Base-Base interactions energy: -429.304 where: short stacking energy: -197.371 Base-Backbone interact. energy: -1.283 local terms energy: -200.884933 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -545.592951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.592951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.592951 (E_RNA) where: Base-Base interactions energy: -358.336 where: short stacking energy: -182.240 Base-Backbone interact. energy: -0.061 local terms energy: -187.196350 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -45.536 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: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -524.281606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.281606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.281606 (E_RNA) where: Base-Base interactions energy: -331.181 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.325 local terms energy: -192.774874 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -522.633137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.633137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.633137 (E_RNA) where: Base-Base interactions energy: -350.620 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.254 local terms energy: -171.758932 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -42.516 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: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -393.794064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.794064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.794064 (E_RNA) where: Base-Base interactions energy: -234.699 where: short stacking energy: -110.724 Base-Backbone interact. energy: -0.278 local terms energy: -158.816792 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -356.351972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.351972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.351972 (E_RNA) where: Base-Base interactions energy: -198.507 where: short stacking energy: -100.370 Base-Backbone interact. energy: -1.099 local terms energy: -156.746081 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -8.089 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: 112 Temperature: 0.900000 Total energy: -815.142868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.142868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.142868 (E_RNA) where: Base-Base interactions energy: -563.849 where: short stacking energy: -246.100 Base-Backbone interact. energy: -0.164 local terms energy: -251.129029 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -72.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -767.885091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.885091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.885091 (E_RNA) where: Base-Base interactions energy: -531.593 where: short stacking energy: -231.425 Base-Backbone interact. energy: 0.310 local terms energy: -236.601601 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -37.893 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: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -705.665088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.665088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.665088 (E_RNA) where: Base-Base interactions energy: -489.015 where: short stacking energy: -214.829 Base-Backbone interact. energy: 0.213 local terms energy: -216.863742 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -59.175 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -636.029364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.029364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.029364 (E_RNA) where: Base-Base interactions energy: -422.756 where: short stacking energy: -196.253 Base-Backbone interact. energy: -1.590 local terms energy: -211.683985 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -634.390887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.390887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.390887 (E_RNA) where: Base-Base interactions energy: -437.353 where: short stacking energy: -179.416 Base-Backbone interact. energy: 1.292 local terms energy: -198.329462 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -42.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -537.305071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.305071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.305071 (E_RNA) where: Base-Base interactions energy: -352.285 where: short stacking energy: -173.743 Base-Backbone interact. energy: 0.924 local terms energy: -185.944066 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -43.644 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: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -506.378876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.378876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.378876 (E_RNA) where: Base-Base interactions energy: -335.520 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.423 local terms energy: -170.435494 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -488.648989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.648989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.648989 (E_RNA) where: Base-Base interactions energy: -321.906 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.946 local terms energy: -165.796980 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -33.536 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: 112 Temperature: 1.300000 Total energy: -384.502705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.502705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.502705 (E_RNA) where: Base-Base interactions energy: -243.312 where: short stacking energy: -114.230 Base-Backbone interact. energy: -1.161 local terms energy: -140.030240 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -346.702488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.702488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.702488 (E_RNA) where: Base-Base interactions energy: -215.936 where: short stacking energy: -106.170 Base-Backbone interact. energy: -0.833 local terms energy: -129.933262 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -810.237364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.237364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.237364 (E_RNA) where: Base-Base interactions energy: -558.831 where: short stacking energy: -247.274 Base-Backbone interact. energy: -0.357 local terms energy: -251.049544 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -53.415 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -73.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -770.598271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.598271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.598271 (E_RNA) where: Base-Base interactions energy: -542.449 where: short stacking energy: -230.248 Base-Backbone interact. energy: 1.866 local terms energy: -230.015606 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -67.563 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: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -719.614914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.614914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.614914 (E_RNA) where: Base-Base interactions energy: -483.469 where: short stacking energy: -219.524 Base-Backbone interact. energy: -0.060 local terms energy: -236.086161 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -62.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -643.708103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.708103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.708103 (E_RNA) where: Base-Base interactions energy: -437.429 where: short stacking energy: -196.700 Base-Backbone interact. energy: -1.811 local terms energy: -204.467840 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -609.657955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.657955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.657955 (E_RNA) where: Base-Base interactions energy: -400.833 where: short stacking energy: -202.749 Base-Backbone interact. energy: 0.496 local terms energy: -209.321049 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -538.986189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.986189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.986189 (E_RNA) where: Base-Base interactions energy: -346.967 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.837 local terms energy: -191.182627 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -39.386 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -560.847918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.847918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.847918 (E_RNA) where: Base-Base interactions energy: -377.316 where: short stacking energy: -175.851 Base-Backbone interact. energy: -1.273 local terms energy: -182.258237 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -41.144 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: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -432.613195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.613195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.613195 (E_RNA) where: Base-Base interactions energy: -261.247 where: short stacking energy: -122.969 Base-Backbone interact. energy: -1.947 local terms energy: -169.418484 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -373.778983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.778983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.778983 (E_RNA) where: Base-Base interactions energy: -216.656 where: short stacking energy: -122.661 Base-Backbone interact. energy: 0.980 local terms energy: -158.102832 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -333.646874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.646874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.646874 (E_RNA) where: Base-Base interactions energy: -198.162 where: short stacking energy: -101.400 Base-Backbone interact. energy: -0.374 local terms energy: -135.110467 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -17.961 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: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -818.193469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.193469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.193469 (E_RNA) where: Base-Base interactions energy: -571.791 where: short stacking energy: -249.629 Base-Backbone interact. energy: -1.509 local terms energy: -244.894115 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -70.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -778.447385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.447385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.447385 (E_RNA) where: Base-Base interactions energy: -529.491 where: short stacking energy: -238.713 Base-Backbone interact. energy: 0.009 local terms energy: -248.965306 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -67.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -720.105958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.105958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.105958 (E_RNA) where: Base-Base interactions energy: -482.703 where: short stacking energy: -236.519 Base-Backbone interact. energy: -0.465 local terms energy: -236.938207 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -66.637 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: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -647.770296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.770296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.770296 (E_RNA) where: Base-Base interactions energy: -444.283 where: short stacking energy: -190.927 Base-Backbone interact. energy: 1.623 local terms energy: -205.110490 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -40.930 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -39.379 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -593.736390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.736390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.736390 (E_RNA) where: Base-Base interactions energy: -405.459 where: short stacking energy: -178.154 Base-Backbone interact. energy: -1.618 local terms energy: -186.659937 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -547.074667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.074667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.074667 (E_RNA) where: Base-Base interactions energy: -346.919 where: short stacking energy: -182.636 Base-Backbone interact. energy: -0.768 local terms energy: -199.387845 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -46.813 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: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -483.717040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.717040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.717040 (E_RNA) where: Base-Base interactions energy: -321.672 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.974 local terms energy: -161.071023 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -531.144345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.144345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.144345 (E_RNA) where: Base-Base interactions energy: -350.540 where: short stacking energy: -165.367 Base-Backbone interact. energy: 0.100 local terms energy: -180.704772 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -368.466858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.466858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.466858 (E_RNA) where: Base-Base interactions energy: -216.119 where: short stacking energy: -114.648 Base-Backbone interact. energy: -1.567 local terms energy: -150.780150 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -350.012228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.012228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.012228 (E_RNA) where: Base-Base interactions energy: -193.085 where: short stacking energy: -110.074 Base-Backbone interact. energy: -0.438 local terms energy: -156.489519 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -25.697 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: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -806.714064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.714064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.714064 (E_RNA) where: Base-Base interactions energy: -562.636 where: short stacking energy: -256.524 Base-Backbone interact. energy: -0.033 local terms energy: -244.045098 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -73.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -763.655839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.655839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.655839 (E_RNA) where: Base-Base interactions energy: -526.141 where: short stacking energy: -227.147 Base-Backbone interact. energy: -0.269 local terms energy: -237.245051 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -62.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -714.609207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.609207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.609207 (E_RNA) where: Base-Base interactions energy: -486.892 where: short stacking energy: -225.722 Base-Backbone interact. energy: -0.604 local terms energy: -227.113256 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -65.007 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -672.734213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.734213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.734213 (E_RNA) where: Base-Base interactions energy: -464.390 where: short stacking energy: -209.205 Base-Backbone interact. energy: -0.520 local terms energy: -207.824339 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -614.438345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.438345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.438345 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -195.060 Base-Backbone interact. energy: -1.046 local terms energy: -199.932868 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -564.384672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.384672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.384672 (E_RNA) where: Base-Base interactions energy: -360.475 where: short stacking energy: -181.518 Base-Backbone interact. energy: -0.108 local terms energy: -203.801489 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -476.459640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.459640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.459640 (E_RNA) where: Base-Base interactions energy: -312.288 where: short stacking energy: -147.986 Base-Backbone interact. energy: 1.344 local terms energy: -165.516199 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -504.282567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.282567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.282567 (E_RNA) where: Base-Base interactions energy: -319.163 where: short stacking energy: -144.836 Base-Backbone interact. energy: 0.201 local terms energy: -185.320305 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -373.399964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.399964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.399964 (E_RNA) where: Base-Base interactions energy: -221.485 where: short stacking energy: -117.706 Base-Backbone interact. energy: -1.062 local terms energy: -150.852294 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -359.018595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.018595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.018595 (E_RNA) where: Base-Base interactions energy: -219.931 where: short stacking energy: -122.934 Base-Backbone interact. energy: -0.016 local terms energy: -139.071049 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -815.750617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.750617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.750617 (E_RNA) where: Base-Base interactions energy: -570.705 where: short stacking energy: -261.266 Base-Backbone interact. energy: 0.692 local terms energy: -245.738218 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -44.374 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -69.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -771.817616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.817616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.817616 (E_RNA) where: Base-Base interactions energy: -525.972 where: short stacking energy: -231.303 Base-Backbone interact. energy: -0.821 local terms energy: -245.025044 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -63.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -705.710888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.710888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.710888 (E_RNA) where: Base-Base interactions energy: -477.476 where: short stacking energy: -216.573 Base-Backbone interact. energy: 0.520 local terms energy: -228.754294 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -57.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -662.269776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.269776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.269776 (E_RNA) where: Base-Base interactions energy: -453.447 where: short stacking energy: -187.856 Base-Backbone interact. energy: -0.494 local terms energy: -208.328826 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -602.321254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.321254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.321254 (E_RNA) where: Base-Base interactions energy: -400.394 where: short stacking energy: -189.816 Base-Backbone interact. energy: -0.607 local terms energy: -201.320704 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -553.758428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.758428 (E_RNA) where: Base-Base interactions energy: -358.778 where: short stacking energy: -188.224 Base-Backbone interact. energy: 0.393 local terms energy: -195.373003 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -520.930001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.930001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.930001 (E_RNA) where: Base-Base interactions energy: -335.139 where: short stacking energy: -161.655 Base-Backbone interact. energy: 1.028 local terms energy: -186.818928 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -477.706867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.706867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.706867 (E_RNA) where: Base-Base interactions energy: -311.058 where: short stacking energy: -158.678 Base-Backbone interact. energy: -1.126 local terms energy: -165.522751 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -369.055213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.055213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.055213 (E_RNA) where: Base-Base interactions energy: -227.308 where: short stacking energy: -107.347 Base-Backbone interact. energy: 1.003 local terms energy: -142.750155 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -373.955732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.955732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.955732 (E_RNA) where: Base-Base interactions energy: -213.333 where: short stacking energy: -104.087 Base-Backbone interact. energy: 0.964 local terms energy: -161.586991 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -817.892702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.892702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.892702 (E_RNA) where: Base-Base interactions energy: -571.049 where: short stacking energy: -253.257 Base-Backbone interact. energy: -0.910 local terms energy: -245.933445 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -73.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -762.965437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.965437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.965437 (E_RNA) where: Base-Base interactions energy: -531.087 where: short stacking energy: -232.085 Base-Backbone interact. energy: -1.032 local terms energy: -230.846419 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -54.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -708.441422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.441422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.441422 (E_RNA) where: Base-Base interactions energy: -490.666 where: short stacking energy: -231.419 Base-Backbone interact. energy: -0.686 local terms energy: -217.090019 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -64.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -659.582828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.582828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.582828 (E_RNA) where: Base-Base interactions energy: -447.740 where: short stacking energy: -207.016 Base-Backbone interact. energy: -1.175 local terms energy: -210.667858 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -59.756 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: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -605.023779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.023779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.023779 (E_RNA) where: Base-Base interactions energy: -408.756 where: short stacking energy: -193.622 Base-Backbone interact. energy: 0.615 local terms energy: -196.882798 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -548.061669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.061669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.061669 (E_RNA) where: Base-Base interactions energy: -362.129 where: short stacking energy: -173.667 Base-Backbone interact. energy: 1.599 local terms energy: -187.531745 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -48.591 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: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -501.705046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.705046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.705046 (E_RNA) where: Base-Base interactions energy: -308.758 where: short stacking energy: -138.866 Base-Backbone interact. energy: -1.714 local terms energy: -191.233550 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -418.051390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.051390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.051390 (E_RNA) where: Base-Base interactions energy: -248.258 where: short stacking energy: -119.802 Base-Backbone interact. energy: -0.968 local terms energy: -168.825996 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -395.140228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.140228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.140228 (E_RNA) where: Base-Base interactions energy: -254.561 where: short stacking energy: -125.318 Base-Backbone interact. energy: -0.974 local terms energy: -139.605540 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -21.988 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: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -370.544977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.544977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.544977 (E_RNA) where: Base-Base interactions energy: -202.323 where: short stacking energy: -105.578 Base-Backbone interact. energy: 2.915 local terms energy: -171.137301 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -814.377409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.377409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.377409 (E_RNA) where: Base-Base interactions energy: -568.993 where: short stacking energy: -250.540 Base-Backbone interact. energy: -1.867 local terms energy: -243.517421 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -53.384 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -76.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -765.020055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.020055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.020055 (E_RNA) where: Base-Base interactions energy: -533.748 where: short stacking energy: -238.328 Base-Backbone interact. energy: -0.426 local terms energy: -230.846183 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -61.413 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: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -732.022287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.022287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.022287 (E_RNA) where: Base-Base interactions energy: -499.418 where: short stacking energy: -218.039 Base-Backbone interact. energy: -0.981 local terms energy: -231.623020 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -62.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -634.414782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.414782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.414782 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -179.895 Base-Backbone interact. energy: 0.576 local terms energy: -214.199957 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -624.213249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.213249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.213249 (E_RNA) where: Base-Base interactions energy: -416.005 where: short stacking energy: -188.842 Base-Backbone interact. energy: -0.972 local terms energy: -207.236760 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -553.534635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.534635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.534635 (E_RNA) where: Base-Base interactions energy: -360.386 where: short stacking energy: -182.723 Base-Backbone interact. energy: 0.366 local terms energy: -193.514585 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -40.844 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: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -492.245214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.245214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.245214 (E_RNA) where: Base-Base interactions energy: -316.507 where: short stacking energy: -144.395 Base-Backbone interact. energy: -0.989 local terms energy: -174.749501 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -450.247353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.247353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.247353 (E_RNA) where: Base-Base interactions energy: -298.398 where: short stacking energy: -157.895 Base-Backbone interact. energy: 0.382 local terms energy: -152.231166 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -392.119861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.119861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.119861 (E_RNA) where: Base-Base interactions energy: -251.352 where: short stacking energy: -128.460 Base-Backbone interact. energy: 0.013 local terms energy: -140.780746 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -312.008885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.008885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.008885 (E_RNA) where: Base-Base interactions energy: -176.602 where: short stacking energy: -100.080 Base-Backbone interact. energy: -0.939 local terms energy: -134.467810 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -816.312178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.312178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.312178 (E_RNA) where: Base-Base interactions energy: -549.975 where: short stacking energy: -253.855 Base-Backbone interact. energy: -0.963 local terms energy: -265.374083 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -76.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -761.917051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.917051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.917051 (E_RNA) where: Base-Base interactions energy: -524.963 where: short stacking energy: -234.248 Base-Backbone interact. energy: -1.743 local terms energy: -235.211561 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -64.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -715.091010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.091010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.091010 (E_RNA) where: Base-Base interactions energy: -485.932 where: short stacking energy: -222.101 Base-Backbone interact. energy: -0.173 local terms energy: -228.985757 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -58.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -650.897665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.897665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.897665 (E_RNA) where: Base-Base interactions energy: -423.387 where: short stacking energy: -206.741 Base-Backbone interact. energy: -0.024 local terms energy: -227.486839 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -57.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -580.884503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.884503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.884503 (E_RNA) where: Base-Base interactions energy: -388.275 where: short stacking energy: -189.585 Base-Backbone interact. energy: 0.268 local terms energy: -192.876669 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -562.305617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.305617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.305617 (E_RNA) where: Base-Base interactions energy: -354.408 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.624 local terms energy: -207.273106 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -512.997099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.997099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.997099 (E_RNA) where: Base-Base interactions energy: -336.937 where: short stacking energy: -168.653 Base-Backbone interact. energy: -1.077 local terms energy: -174.983840 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -410.265414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.265414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.265414 (E_RNA) where: Base-Base interactions energy: -256.622 where: short stacking energy: -139.342 Base-Backbone interact. energy: -0.929 local terms energy: -152.714205 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -419.869402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.869402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.869402 (E_RNA) where: Base-Base interactions energy: -269.793 where: short stacking energy: -125.167 Base-Backbone interact. energy: 0.286 local terms energy: -150.362594 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -319.711025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.711025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.711025 (E_RNA) where: Base-Base interactions energy: -180.584 where: short stacking energy: -87.993 Base-Backbone interact. energy: -0.690 local terms energy: -138.436662 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: 0.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -810.646138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.646138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.646138 (E_RNA) where: Base-Base interactions energy: -562.316 where: short stacking energy: -250.746 Base-Backbone interact. energy: -0.783 local terms energy: -247.546801 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -37.788 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: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -789.130434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.130434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.130434 (E_RNA) where: Base-Base interactions energy: -537.241 where: short stacking energy: -228.268 Base-Backbone interact. energy: 0.781 local terms energy: -252.670053 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -66.140 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: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -739.236250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.236250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.236250 (E_RNA) where: Base-Base interactions energy: -510.941 where: short stacking energy: -227.279 Base-Backbone interact. energy: -1.289 local terms energy: -227.006185 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -70.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -638.587365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.587365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.587365 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -198.193 Base-Backbone interact. energy: -0.937 local terms energy: -208.316424 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -607.739117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.739117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.739117 (E_RNA) where: Base-Base interactions energy: -398.707 where: short stacking energy: -192.226 Base-Backbone interact. energy: -0.835 local terms energy: -208.196923 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -55.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -561.687791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.687791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.687791 (E_RNA) where: Base-Base interactions energy: -360.403 where: short stacking energy: -176.597 Base-Backbone interact. energy: -0.809 local terms energy: -200.476332 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -41.411 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: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -498.766690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.766690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.766690 (E_RNA) where: Base-Base interactions energy: -340.132 where: short stacking energy: -147.942 Base-Backbone interact. energy: -0.437 local terms energy: -158.198007 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -32.063 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: 120 Temperature: 1.250000 Total energy: -401.904013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.904013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.904013 (E_RNA) where: Base-Base interactions energy: -235.729 where: short stacking energy: -116.586 Base-Backbone interact. energy: 2.802 local terms energy: -168.977899 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -417.991693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.991693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.991693 (E_RNA) where: Base-Base interactions energy: -265.048 where: short stacking energy: -121.968 Base-Backbone interact. energy: -0.318 local terms energy: -152.625677 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -328.926506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.926506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.926506 (E_RNA) where: Base-Base interactions energy: -180.514 where: short stacking energy: -96.116 Base-Backbone interact. energy: 1.803 local terms energy: -150.215458 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -815.026305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.026305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.026305 (E_RNA) where: Base-Base interactions energy: -574.021 where: short stacking energy: -249.604 Base-Backbone interact. energy: -0.874 local terms energy: -240.130914 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -66.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -745.225440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.225440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.225440 (E_RNA) where: Base-Base interactions energy: -510.033 where: short stacking energy: -238.614 Base-Backbone interact. energy: -0.081 local terms energy: -235.110852 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -760.366453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.366453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.366453 (E_RNA) where: Base-Base interactions energy: -532.198 where: short stacking energy: -226.772 Base-Backbone interact. energy: 0.650 local terms energy: -228.818063 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -639.264514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.264514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.264514 (E_RNA) where: Base-Base interactions energy: -424.834 where: short stacking energy: -201.213 Base-Backbone interact. energy: -1.910 local terms energy: -212.521039 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -51.795 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: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -598.913946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.913946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.913946 (E_RNA) where: Base-Base interactions energy: -393.936 where: short stacking energy: -181.137 Base-Backbone interact. energy: -0.960 local terms energy: -204.018242 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -42.003 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: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -561.053724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.053724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.053724 (E_RNA) where: Base-Base interactions energy: -358.111 where: short stacking energy: -171.517 Base-Backbone interact. energy: -0.672 local terms energy: -202.270513 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -555.052129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.052129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.052129 (E_RNA) where: Base-Base interactions energy: -362.825 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.909 local terms energy: -191.318163 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -35.632 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: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -470.868156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.868156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.868156 (E_RNA) where: Base-Base interactions energy: -285.944 where: short stacking energy: -145.251 Base-Backbone interact. energy: -0.515 local terms energy: -184.409567 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -396.293592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.293592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.293592 (E_RNA) where: Base-Base interactions energy: -257.520 where: short stacking energy: -124.543 Base-Backbone interact. energy: 0.137 local terms energy: -138.911415 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -351.743525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.743525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.743525 (E_RNA) where: Base-Base interactions energy: -204.984 where: short stacking energy: -118.538 Base-Backbone interact. energy: -1.212 local terms energy: -145.546868 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -17.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -823.284250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.284250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.284250 (E_RNA) where: Base-Base interactions energy: -575.689 where: short stacking energy: -260.871 Base-Backbone interact. energy: -0.535 local terms energy: -247.060575 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -74.590 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -727.349570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.349570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.349570 (E_RNA) where: Base-Base interactions energy: -508.049 where: short stacking energy: -225.496 Base-Backbone interact. energy: -0.220 local terms energy: -219.079847 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -64.863 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: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -762.012259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.012259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.012259 (E_RNA) where: Base-Base interactions energy: -525.330 where: short stacking energy: -231.086 Base-Backbone interact. energy: -0.323 local terms energy: -236.359418 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -65.618 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -625.139290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.139290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.139290 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -195.392 Base-Backbone interact. energy: -2.127 local terms energy: -200.361477 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -605.767607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.767607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.767607 (E_RNA) where: Base-Base interactions energy: -385.257 where: short stacking energy: -194.270 Base-Backbone interact. energy: -0.831 local terms energy: -219.679657 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -59.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -571.940959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.940959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.940959 (E_RNA) where: Base-Base interactions energy: -386.428 where: short stacking energy: -178.729 Base-Backbone interact. energy: 0.013 local terms energy: -185.526234 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -26.252 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: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -535.923830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.923830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.923830 (E_RNA) where: Base-Base interactions energy: -363.664 where: short stacking energy: -160.665 Base-Backbone interact. energy: 2.757 local terms energy: -175.017248 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -434.852471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.852471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.852471 (E_RNA) where: Base-Base interactions energy: -277.066 where: short stacking energy: -143.319 Base-Backbone interact. energy: -0.343 local terms energy: -157.442795 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -384.523723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.523723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.523723 (E_RNA) where: Base-Base interactions energy: -232.218 where: short stacking energy: -111.000 Base-Backbone interact. energy: -0.051 local terms energy: -152.255051 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -14.273 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: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -321.994712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.994712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.994712 (E_RNA) where: Base-Base interactions energy: -176.645 where: short stacking energy: -95.458 Base-Backbone interact. energy: -0.705 local terms energy: -144.645091 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -808.609047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.609047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.609047 (E_RNA) where: Base-Base interactions energy: -561.566 where: short stacking energy: -240.476 Base-Backbone interact. energy: -1.093 local terms energy: -245.949450 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -71.555 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: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -770.913906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.913906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.913906 (E_RNA) where: Base-Base interactions energy: -521.246 where: short stacking energy: -237.683 Base-Backbone interact. energy: -1.079 local terms energy: -248.589508 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -712.868711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.868711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.868711 (E_RNA) where: Base-Base interactions energy: -477.164 where: short stacking energy: -215.521 Base-Backbone interact. energy: -1.010 local terms energy: -234.694574 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -33.374 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: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -620.188763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.188763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.188763 (E_RNA) where: Base-Base interactions energy: -407.261 where: short stacking energy: -185.701 Base-Backbone interact. energy: -1.153 local terms energy: -211.774681 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -581.769664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.769664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.769664 (E_RNA) where: Base-Base interactions energy: -367.341 where: short stacking energy: -185.245 Base-Backbone interact. energy: -0.522 local terms energy: -213.906825 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -56.956 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: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -567.833589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.833589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.833589 (E_RNA) where: Base-Base interactions energy: -360.296 where: short stacking energy: -183.315 Base-Backbone interact. energy: -0.324 local terms energy: -207.213005 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -45.017 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: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -552.152433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.152433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.152433 (E_RNA) where: Base-Base interactions energy: -372.463 where: short stacking energy: -177.498 Base-Backbone interact. energy: -0.973 local terms energy: -178.716536 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -432.436322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.436322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.436322 (E_RNA) where: Base-Base interactions energy: -275.255 where: short stacking energy: -135.539 Base-Backbone interact. energy: -0.571 local terms energy: -156.610139 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -20.365 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: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -383.820701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.820701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.820701 (E_RNA) where: Base-Base interactions energy: -223.689 where: short stacking energy: -112.919 Base-Backbone interact. energy: 3.527 local terms energy: -163.659637 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -28.929 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: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -343.811844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.811844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.811844 (E_RNA) where: Base-Base interactions energy: -204.435 where: short stacking energy: -112.218 Base-Backbone interact. energy: 1.956 local terms energy: -141.332708 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -793.828491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.828491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.828491 (E_RNA) where: Base-Base interactions energy: -555.007 where: short stacking energy: -242.106 Base-Backbone interact. energy: -1.290 local terms energy: -237.530850 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -70.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -763.483876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.483876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.483876 (E_RNA) where: Base-Base interactions energy: -534.324 where: short stacking energy: -240.369 Base-Backbone interact. energy: -1.417 local terms energy: -227.742111 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -64.537 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: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -721.234978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.234978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.234978 (E_RNA) where: Base-Base interactions energy: -492.491 where: short stacking energy: -224.804 Base-Backbone interact. energy: -1.649 local terms energy: -227.095082 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -66.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -635.043902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.043902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.043902 (E_RNA) where: Base-Base interactions energy: -411.068 where: short stacking energy: -195.031 Base-Backbone interact. energy: -0.590 local terms energy: -223.385531 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -583.610178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.610178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.610178 (E_RNA) where: Base-Base interactions energy: -387.137 where: short stacking energy: -180.268 Base-Backbone interact. energy: -0.373 local terms energy: -196.100372 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -45.253 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: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -545.894601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.894601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.894601 (E_RNA) where: Base-Base interactions energy: -355.609 where: short stacking energy: -170.343 Base-Backbone interact. energy: 0.644 local terms energy: -190.929313 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -41.319 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: 124 Temperature: 1.200000 Total energy: -518.000988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.000988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.000988 (E_RNA) where: Base-Base interactions energy: -324.229 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.800 local terms energy: -192.971654 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -39.459 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: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -423.500120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.500120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.500120 (E_RNA) where: Base-Base interactions energy: -263.032 where: short stacking energy: -130.491 Base-Backbone interact. energy: -0.066 local terms energy: -160.402153 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -398.859402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.859402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.859402 (E_RNA) where: Base-Base interactions energy: -236.907 where: short stacking energy: -122.861 Base-Backbone interact. energy: -0.280 local terms energy: -161.672624 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -299.725027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.725027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.725027 (E_RNA) where: Base-Base interactions energy: -162.340 where: short stacking energy: -83.198 Base-Backbone interact. energy: -0.443 local terms energy: -136.941741 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: 1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -812.766674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.766674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.766674 (E_RNA) where: Base-Base interactions energy: -559.401 where: short stacking energy: -248.462 Base-Backbone interact. energy: -1.030 local terms energy: -252.335565 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -67.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -740.519003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.519003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.519003 (E_RNA) where: Base-Base interactions energy: -503.283 where: short stacking energy: -222.860 Base-Backbone interact. energy: 0.321 local terms energy: -237.557098 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -748.982156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.982156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.982156 (E_RNA) where: Base-Base interactions energy: -518.376 where: short stacking energy: -225.267 Base-Backbone interact. energy: 0.269 local terms energy: -230.875297 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -66.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -602.749880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.749880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.749880 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -188.419 Base-Backbone interact. energy: -1.786 local terms energy: -195.181538 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -49.488 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: 125 Temperature: 1.100000 Total energy: -594.635559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.635559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.635559 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -183.900 Base-Backbone interact. energy: -0.236 local terms energy: -196.767896 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -497.056110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.056110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.056110 (E_RNA) where: Base-Base interactions energy: -312.994 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.279 local terms energy: -183.782913 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -27.642 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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -516.208491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.208491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.208491 (E_RNA) where: Base-Base interactions energy: -329.475 where: short stacking energy: -157.893 Base-Backbone interact. energy: 4.618 local terms energy: -191.351609 where: bonds (distance) C4'-P energy: -51.387 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -39.063 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: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -436.314459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.314459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.314459 (E_RNA) where: Base-Base interactions energy: -270.325 where: short stacking energy: -140.350 Base-Backbone interact. energy: -0.058 local terms energy: -165.931878 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -25.473 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: 125 Temperature: 1.300000 Total energy: -384.718997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.718997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.718997 (E_RNA) where: Base-Base interactions energy: -236.888 where: short stacking energy: -127.169 Base-Backbone interact. energy: -0.421 local terms energy: -147.409500 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -331.036089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.036089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.036089 (E_RNA) where: Base-Base interactions energy: -186.132 where: short stacking energy: -107.693 Base-Backbone interact. energy: 0.552 local terms energy: -145.456224 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -11.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -811.231784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.231784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.231784 (E_RNA) where: Base-Base interactions energy: -558.662 where: short stacking energy: -253.975 Base-Backbone interact. energy: 1.532 local terms energy: -254.101528 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -78.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -753.833843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.833843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.833843 (E_RNA) where: Base-Base interactions energy: -508.078 where: short stacking energy: -233.120 Base-Backbone interact. energy: -0.705 local terms energy: -245.050923 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -67.816 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: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -760.800014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.800014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.800014 (E_RNA) where: Base-Base interactions energy: -527.822 where: short stacking energy: -241.534 Base-Backbone interact. energy: -1.705 local terms energy: -231.273265 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -29.340 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: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -652.432938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.432938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.432938 (E_RNA) where: Base-Base interactions energy: -436.114 where: short stacking energy: -195.422 Base-Backbone interact. energy: -0.443 local terms energy: -215.876641 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -559.631410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.631410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.631410 (E_RNA) where: Base-Base interactions energy: -373.734 where: short stacking energy: -157.701 Base-Backbone interact. energy: -1.076 local terms energy: -184.820980 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -39.672 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: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -522.776925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.776925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.776925 (E_RNA) where: Base-Base interactions energy: -327.856 where: short stacking energy: -166.724 Base-Backbone interact. energy: 1.953 local terms energy: -196.874482 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -474.456118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.456118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.456118 (E_RNA) where: Base-Base interactions energy: -302.652 where: short stacking energy: -143.254 Base-Backbone interact. energy: -0.445 local terms energy: -171.359247 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -498.881170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.881170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.881170 (E_RNA) where: Base-Base interactions energy: -327.614 where: short stacking energy: -145.838 Base-Backbone interact. energy: -2.100 local terms energy: -169.167691 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -30.713 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: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -393.190915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.190915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.190915 (E_RNA) where: Base-Base interactions energy: -233.241 where: short stacking energy: -121.172 Base-Backbone interact. energy: -0.866 local terms energy: -159.083886 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -17.019 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: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -315.168194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.168194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.168194 (E_RNA) where: Base-Base interactions energy: -170.162 where: short stacking energy: -78.949 Base-Backbone interact. energy: -1.048 local terms energy: -143.958294 where: bonds (distance) C4'-P energy: -40.509 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -817.167557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.167557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.167557 (E_RNA) where: Base-Base interactions energy: -571.372 where: short stacking energy: -251.106 Base-Backbone interact. energy: -0.566 local terms energy: -245.229346 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -74.936 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: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -754.752486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.752486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.752486 (E_RNA) where: Base-Base interactions energy: -509.099 where: short stacking energy: -232.096 Base-Backbone interact. energy: -0.654 local terms energy: -244.999427 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -64.962 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: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -779.834866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.834866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.834866 (E_RNA) where: Base-Base interactions energy: -543.831 where: short stacking energy: -230.807 Base-Backbone interact. energy: 0.677 local terms energy: -236.680713 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -66.958 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: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -627.392177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.392177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.392177 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -189.283 Base-Backbone interact. energy: -1.265 local terms energy: -210.741086 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -47.868 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: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -560.284980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.284980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.284980 (E_RNA) where: Base-Base interactions energy: -350.798 where: short stacking energy: -168.176 Base-Backbone interact. energy: 1.298 local terms energy: -210.785063 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -43.298 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -572.212621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.212621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.212621 (E_RNA) where: Base-Base interactions energy: -371.875 where: short stacking energy: -181.585 Base-Backbone interact. energy: -1.352 local terms energy: -198.986228 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.248 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: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -505.386579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.386579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.386579 (E_RNA) where: Base-Base interactions energy: -325.192 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.955 local terms energy: -179.238805 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -476.923684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.923684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.923684 (E_RNA) where: Base-Base interactions energy: -289.636 where: short stacking energy: -139.123 Base-Backbone interact. energy: -1.506 local terms energy: -185.781659 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -27.072 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: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -386.415183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.415183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.415183 (E_RNA) where: Base-Base interactions energy: -221.278 where: short stacking energy: -110.778 Base-Backbone interact. energy: 2.824 local terms energy: -167.960385 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -326.879048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.879048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.879048 (E_RNA) where: Base-Base interactions energy: -195.941 where: short stacking energy: -100.726 Base-Backbone interact. energy: -1.337 local terms energy: -129.600884 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -800.148808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.148808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.148808 (E_RNA) where: Base-Base interactions energy: -552.198 where: short stacking energy: -248.654 Base-Backbone interact. energy: -0.755 local terms energy: -247.196357 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -74.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -739.439112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.439112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.439112 (E_RNA) where: Base-Base interactions energy: -500.948 where: short stacking energy: -231.552 Base-Backbone interact. energy: -1.361 local terms energy: -237.130483 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -62.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -758.264577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.264577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.264577 (E_RNA) where: Base-Base interactions energy: -523.332 where: short stacking energy: -217.640 Base-Backbone interact. energy: -1.117 local terms energy: -233.815589 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -59.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -639.373338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.373338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.373338 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -209.905 Base-Backbone interact. energy: -0.689 local terms energy: -201.918993 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -54.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -578.879506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.879506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.879506 (E_RNA) where: Base-Base interactions energy: -378.794 where: short stacking energy: -179.091 Base-Backbone interact. energy: -0.501 local terms energy: -199.584437 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -42.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -545.747646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.747646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.747646 (E_RNA) where: Base-Base interactions energy: -361.506 where: short stacking energy: -178.012 Base-Backbone interact. energy: -1.726 local terms energy: -182.514868 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -34.894 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: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -527.905478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.905478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.905478 (E_RNA) where: Base-Base interactions energy: -345.864 where: short stacking energy: -152.650 Base-Backbone interact. energy: -0.171 local terms energy: -181.870133 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -537.850697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.850697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.850697 (E_RNA) where: Base-Base interactions energy: -358.666 where: short stacking energy: -170.379 Base-Backbone interact. energy: 8.487 local terms energy: -187.671978 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -40.900 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: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -419.913722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.913722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.913722 (E_RNA) where: Base-Base interactions energy: -237.829 where: short stacking energy: -111.988 Base-Backbone interact. energy: 0.498 local terms energy: -182.582708 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -28.903 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: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -346.127988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.127988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.127988 (E_RNA) where: Base-Base interactions energy: -204.279 where: short stacking energy: -107.342 Base-Backbone interact. energy: -0.663 local terms energy: -141.185868 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -803.730372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.730372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.730372 (E_RNA) where: Base-Base interactions energy: -556.976 where: short stacking energy: -243.294 Base-Backbone interact. energy: -1.526 local terms energy: -245.228545 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -74.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -751.448114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.448114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.448114 (E_RNA) where: Base-Base interactions energy: -505.079 where: short stacking energy: -223.548 Base-Backbone interact. energy: -0.522 local terms energy: -245.846485 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -61.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -733.470230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.470230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.470230 (E_RNA) where: Base-Base interactions energy: -494.558 where: short stacking energy: -208.615 Base-Backbone interact. energy: -0.231 local terms energy: -238.681295 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -60.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -646.372345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.372345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.372345 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -205.809 Base-Backbone interact. energy: 1.680 local terms energy: -213.151481 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -54.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -612.028102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.028102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.028102 (E_RNA) where: Base-Base interactions energy: -413.869 where: short stacking energy: -179.791 Base-Backbone interact. energy: -0.690 local terms energy: -197.469095 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -559.294698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.294698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.294698 (E_RNA) where: Base-Base interactions energy: -371.611 where: short stacking energy: -177.938 Base-Backbone interact. energy: -0.633 local terms energy: -187.050219 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -32.570 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -521.566277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.566277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.566277 (E_RNA) where: Base-Base interactions energy: -353.253 where: short stacking energy: -154.663 Base-Backbone interact. energy: -1.518 local terms energy: -166.795066 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -403.784432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.784432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.784432 (E_RNA) where: Base-Base interactions energy: -238.533 where: short stacking energy: -137.927 Base-Backbone interact. energy: 0.404 local terms energy: -165.655374 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -40.029 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -456.545235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.545235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.545235 (E_RNA) where: Base-Base interactions energy: -309.511 where: short stacking energy: -146.573 Base-Backbone interact. energy: 2.123 local terms energy: -149.156653 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -315.355435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.355435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.355435 (E_RNA) where: Base-Base interactions energy: -183.492 where: short stacking energy: -94.443 Base-Backbone interact. energy: -0.830 local terms energy: -131.032950 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -9.670 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: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -765.901598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.901598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.901598 (E_RNA) where: Base-Base interactions energy: -511.495 where: short stacking energy: -235.882 Base-Backbone interact. energy: -0.359 local terms energy: -254.047961 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -71.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -779.154743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.154743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.154743 (E_RNA) where: Base-Base interactions energy: -532.415 where: short stacking energy: -230.591 Base-Backbone interact. energy: -0.736 local terms energy: -246.003557 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -70.932 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: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -731.766720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.766720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.766720 (E_RNA) where: Base-Base interactions energy: -497.404 where: short stacking energy: -228.870 Base-Backbone interact. energy: -0.448 local terms energy: -233.914694 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -30.680 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: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -635.368544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.368544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.368544 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -204.419 Base-Backbone interact. energy: -2.836 local terms energy: -203.007529 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -55.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -618.320663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.320663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.320663 (E_RNA) where: Base-Base interactions energy: -410.122 where: short stacking energy: -194.389 Base-Backbone interact. energy: 0.446 local terms energy: -208.644945 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -536.084628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.084628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.084628 (E_RNA) where: Base-Base interactions energy: -357.262 where: short stacking energy: -161.322 Base-Backbone interact. energy: 0.029 local terms energy: -178.851982 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -543.779853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.779853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.779853 (E_RNA) where: Base-Base interactions energy: -358.900 where: short stacking energy: -166.754 Base-Backbone interact. energy: 0.092 local terms energy: -184.971281 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -422.977587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.977587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.977587 (E_RNA) where: Base-Base interactions energy: -248.820 where: short stacking energy: -126.063 Base-Backbone interact. energy: -0.765 local terms energy: -173.392942 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -23.109 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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -422.622828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.622828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.622828 (E_RNA) where: Base-Base interactions energy: -265.730 where: short stacking energy: -131.535 Base-Backbone interact. energy: 0.674 local terms energy: -157.566812 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -356.818183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.818183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.818183 (E_RNA) where: Base-Base interactions energy: -200.337 where: short stacking energy: -92.766 Base-Backbone interact. energy: -1.591 local terms energy: -154.889853 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -771.932572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.932572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.932572 (E_RNA) where: Base-Base interactions energy: -527.418 where: short stacking energy: -240.915 Base-Backbone interact. energy: 0.817 local terms energy: -245.332445 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -63.637 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -779.188686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.188686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.188686 (E_RNA) where: Base-Base interactions energy: -527.781 where: short stacking energy: -235.315 Base-Backbone interact. energy: 3.087 local terms energy: -254.494444 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -39.120 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: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -720.590738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.590738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.590738 (E_RNA) where: Base-Base interactions energy: -486.784 where: short stacking energy: -230.783 Base-Backbone interact. energy: -0.468 local terms energy: -233.338582 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -65.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -650.365234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.365234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.365234 (E_RNA) where: Base-Base interactions energy: -437.081 where: short stacking energy: -207.290 Base-Backbone interact. energy: -0.534 local terms energy: -212.750245 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -626.411906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.411906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.411906 (E_RNA) where: Base-Base interactions energy: -415.742 where: short stacking energy: -199.947 Base-Backbone interact. energy: -1.297 local terms energy: -209.372359 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -565.877823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.877823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.877823 (E_RNA) where: Base-Base interactions energy: -360.228 where: short stacking energy: -171.527 Base-Backbone interact. energy: -1.950 local terms energy: -203.700225 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -43.489 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: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -503.670450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.670450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.670450 (E_RNA) where: Base-Base interactions energy: -308.472 where: short stacking energy: -144.342 Base-Backbone interact. energy: -0.772 local terms energy: -194.426473 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -31.087 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: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -393.869666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.869666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.869666 (E_RNA) where: Base-Base interactions energy: -255.317 where: short stacking energy: -122.971 Base-Backbone interact. energy: 0.802 local terms energy: -139.354602 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -13.265 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: 131 Temperature: 1.300000 Total energy: -392.247032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.247032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.247032 (E_RNA) where: Base-Base interactions energy: -241.508 where: short stacking energy: -114.866 Base-Backbone interact. energy: 0.388 local terms energy: -151.127524 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -299.635674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.635674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.635674 (E_RNA) where: Base-Base interactions energy: -175.100 where: short stacking energy: -84.465 Base-Backbone interact. energy: -0.782 local terms energy: -123.753986 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -3.013 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: 132 Temperature: 0.900000 Total energy: -796.065629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.065629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.065629 (E_RNA) where: Base-Base interactions energy: -563.152 where: short stacking energy: -237.321 Base-Backbone interact. energy: -0.884 local terms energy: -232.029138 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -71.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -776.454760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.454760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.454760 (E_RNA) where: Base-Base interactions energy: -542.402 where: short stacking energy: -235.227 Base-Backbone interact. energy: -0.320 local terms energy: -233.732606 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -59.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -739.252946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.252946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.252946 (E_RNA) where: Base-Base interactions energy: -521.902 where: short stacking energy: -234.533 Base-Backbone interact. energy: -1.501 local terms energy: -215.849654 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -61.734 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: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -648.453119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.453119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.453119 (E_RNA) where: Base-Base interactions energy: -442.026 where: short stacking energy: -198.908 Base-Backbone interact. energy: -0.909 local terms energy: -205.518355 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -619.325861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.325861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.325861 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -192.609 Base-Backbone interact. energy: -1.238 local terms energy: -203.261015 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -548.741515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.741515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.741515 (E_RNA) where: Base-Base interactions energy: -374.158 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.213 local terms energy: -174.370875 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -520.042218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.042218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.042218 (E_RNA) where: Base-Base interactions energy: -349.161 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.523 local terms energy: -170.358238 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -40.099 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -35.383 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: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -367.152363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.152363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.152363 (E_RNA) where: Base-Base interactions energy: -207.723 where: short stacking energy: -105.423 Base-Backbone interact. energy: -0.119 local terms energy: -159.310482 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -368.262644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.262644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.262644 (E_RNA) where: Base-Base interactions energy: -224.523 where: short stacking energy: -98.455 Base-Backbone interact. energy: -1.164 local terms energy: -142.576123 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -258.081451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.081451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.081451 (E_RNA) where: Base-Base interactions energy: -119.149 where: short stacking energy: -67.063 Base-Backbone interact. energy: 0.083 local terms energy: -139.014649 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: 1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -798.034428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.034428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.034428 (E_RNA) where: Base-Base interactions energy: -542.658 where: short stacking energy: -249.218 Base-Backbone interact. energy: -1.092 local terms energy: -254.283979 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -76.561 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: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -722.393427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.393427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.393427 (E_RNA) where: Base-Base interactions energy: -490.483 where: short stacking energy: -223.200 Base-Backbone interact. energy: 0.038 local terms energy: -231.948705 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -59.923 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: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -760.664999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.664999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.664999 (E_RNA) where: Base-Base interactions energy: -506.556 where: short stacking energy: -236.604 Base-Backbone interact. energy: -1.345 local terms energy: -252.763474 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -56.072 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -64.470 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: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -655.310301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.310301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.310301 (E_RNA) where: Base-Base interactions energy: -437.028 where: short stacking energy: -204.815 Base-Backbone interact. energy: -0.783 local terms energy: -217.498827 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -48.942 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: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -623.560141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.560141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.560141 (E_RNA) where: Base-Base interactions energy: -417.998 where: short stacking energy: -194.528 Base-Backbone interact. energy: -0.721 local terms energy: -204.840557 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -54.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -536.863163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.863163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.863163 (E_RNA) where: Base-Base interactions energy: -336.345 where: short stacking energy: -178.708 Base-Backbone interact. energy: 0.290 local terms energy: -200.807417 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -42.699 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: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -528.664644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.664644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.664644 (E_RNA) where: Base-Base interactions energy: -342.425 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.262 local terms energy: -185.977750 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -35.994 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: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -409.984382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.984382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.984382 (E_RNA) where: Base-Base interactions energy: -250.214 where: short stacking energy: -133.084 Base-Backbone interact. energy: -1.800 local terms energy: -157.970841 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -375.146433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.146433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.146433 (E_RNA) where: Base-Base interactions energy: -243.808 where: short stacking energy: -110.475 Base-Backbone interact. energy: -1.954 local terms energy: -129.385038 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -302.175667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.175667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.175667 (E_RNA) where: Base-Base interactions energy: -173.878 where: short stacking energy: -97.785 Base-Backbone interact. energy: 0.894 local terms energy: -129.190792 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -803.900830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.900830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.900830 (E_RNA) where: Base-Base interactions energy: -549.116 where: short stacking energy: -249.973 Base-Backbone interact. energy: -0.705 local terms energy: -254.079812 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -73.657 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -739.259797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.259797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.259797 (E_RNA) where: Base-Base interactions energy: -507.122 where: short stacking energy: -245.610 Base-Backbone interact. energy: -0.456 local terms energy: -231.681906 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -761.345067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.345067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.345067 (E_RNA) where: Base-Base interactions energy: -529.341 where: short stacking energy: -221.747 Base-Backbone interact. energy: 1.420 local terms energy: -233.424703 where: bonds (distance) C4'-P energy: -51.427 bonds (distance) P-C4' energy: -50.362 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -30.752 tors. eta vs tors. theta energy: -63.325 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -650.098215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.098215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.098215 (E_RNA) where: Base-Base interactions energy: -446.509 where: short stacking energy: -220.616 Base-Backbone interact. energy: -0.260 local terms energy: -203.329346 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -54.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -586.795193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.795193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.795193 (E_RNA) where: Base-Base interactions energy: -387.840 where: short stacking energy: -182.721 Base-Backbone interact. energy: -0.786 local terms energy: -198.169521 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -23.127 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: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -516.383589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.383589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.383589 (E_RNA) where: Base-Base interactions energy: -340.790 where: short stacking energy: -168.895 Base-Backbone interact. energy: 0.573 local terms energy: -176.166620 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -516.975824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.975824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.975824 (E_RNA) where: Base-Base interactions energy: -344.907 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.896 local terms energy: -171.172752 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -405.361903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.361903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.361903 (E_RNA) where: Base-Base interactions energy: -232.648 where: short stacking energy: -118.126 Base-Backbone interact. energy: -1.724 local terms energy: -170.989732 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -326.768588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.768588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.768588 (E_RNA) where: Base-Base interactions energy: -188.650 where: short stacking energy: -100.349 Base-Backbone interact. energy: 1.757 local terms energy: -139.876318 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -13.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -348.241617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.241617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.241617 (E_RNA) where: Base-Base interactions energy: -208.985 where: short stacking energy: -111.971 Base-Backbone interact. energy: 0.785 local terms energy: -140.042059 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -15.575 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: 135 Temperature: 0.900000 Total energy: -780.210995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.210995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.210995 (E_RNA) where: Base-Base interactions energy: -520.194 where: short stacking energy: -234.632 Base-Backbone interact. energy: -0.218 local terms energy: -259.799401 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -76.664 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: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -765.580628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.580628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.580628 (E_RNA) where: Base-Base interactions energy: -539.192 where: short stacking energy: -223.278 Base-Backbone interact. energy: -0.548 local terms energy: -225.840329 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -62.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -747.103102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.103102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.103102 (E_RNA) where: Base-Base interactions energy: -501.504 where: short stacking energy: -244.234 Base-Backbone interact. energy: -0.912 local terms energy: -244.687026 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -65.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -644.688794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.688794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.688794 (E_RNA) where: Base-Base interactions energy: -428.135 where: short stacking energy: -193.788 Base-Backbone interact. energy: -0.143 local terms energy: -216.411077 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -50.076 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: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -604.292804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.292804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.292804 (E_RNA) where: Base-Base interactions energy: -394.074 where: short stacking energy: -195.022 Base-Backbone interact. energy: -0.559 local terms energy: -209.659325 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -508.874871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.874871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.874871 (E_RNA) where: Base-Base interactions energy: -302.123 where: short stacking energy: -172.398 Base-Backbone interact. energy: -0.098 local terms energy: -206.653324 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -49.062 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: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -479.646282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.646282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.646282 (E_RNA) where: Base-Base interactions energy: -317.661 where: short stacking energy: -151.552 Base-Backbone interact. energy: 1.216 local terms energy: -163.201826 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -409.095332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.095332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.095332 (E_RNA) where: Base-Base interactions energy: -252.572 where: short stacking energy: -120.499 Base-Backbone interact. energy: 2.852 local terms energy: -159.374885 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -294.844249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.844249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.844249 (E_RNA) where: Base-Base interactions energy: -176.723 where: short stacking energy: -87.191 Base-Backbone interact. energy: -1.615 local terms energy: -116.505425 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: 0.491 tors. eta vs tors. theta energy: -1.164 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -342.723290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.723290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.723290 (E_RNA) where: Base-Base interactions energy: -206.731 where: short stacking energy: -104.222 Base-Backbone interact. energy: 1.187 local terms energy: -137.179583 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -11.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -808.674040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.674040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.674040 (E_RNA) where: Base-Base interactions energy: -558.959 where: short stacking energy: -249.067 Base-Backbone interact. energy: 0.960 local terms energy: -250.675452 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -73.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -754.236623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.236623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.236623 (E_RNA) where: Base-Base interactions energy: -522.444 where: short stacking energy: -234.687 Base-Backbone interact. energy: -0.350 local terms energy: -231.442564 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -67.453 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -706.802999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.802999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.802999 (E_RNA) where: Base-Base interactions energy: -477.060 where: short stacking energy: -223.396 Base-Backbone interact. energy: 0.634 local terms energy: -230.377450 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -34.521 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: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -642.090778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.090778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.090778 (E_RNA) where: Base-Base interactions energy: -421.682 where: short stacking energy: -209.827 Base-Backbone interact. energy: -1.074 local terms energy: -219.334504 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -56.546 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: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -595.862548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.862548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.862548 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -179.076 Base-Backbone interact. energy: -1.404 local terms energy: -197.725823 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -31.417 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -519.465120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.465120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.465120 (E_RNA) where: Base-Base interactions energy: -345.823 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.575 local terms energy: -173.066341 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -447.797819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.797819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.797819 (E_RNA) where: Base-Base interactions energy: -296.040 where: short stacking energy: -140.253 Base-Backbone interact. energy: -0.619 local terms energy: -151.138516 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -419.366943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.366943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.366943 (E_RNA) where: Base-Base interactions energy: -254.328 where: short stacking energy: -119.158 Base-Backbone interact. energy: -0.558 local terms energy: -164.481527 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -15.997 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: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -359.864390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.864390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.864390 (E_RNA) where: Base-Base interactions energy: -217.058 where: short stacking energy: -107.382 Base-Backbone interact. energy: 0.667 local terms energy: -143.474058 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -248.028524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.028524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.028524 (E_RNA) where: Base-Base interactions energy: -128.463 where: short stacking energy: -70.173 Base-Backbone interact. energy: -0.550 local terms energy: -119.016022 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -16.333 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: 137 Temperature: 0.900000 Total energy: -801.793129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.793129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.793129 (E_RNA) where: Base-Base interactions energy: -547.792 where: short stacking energy: -251.426 Base-Backbone interact. energy: -0.475 local terms energy: -253.526002 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -34.338 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: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -781.329701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.329701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.329701 (E_RNA) where: Base-Base interactions energy: -534.292 where: short stacking energy: -247.508 Base-Backbone interact. energy: -1.311 local terms energy: -245.726257 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -69.315 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: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -716.203469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.203469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.203469 (E_RNA) where: Base-Base interactions energy: -498.589 where: short stacking energy: -212.096 Base-Backbone interact. energy: 1.148 local terms energy: -218.763185 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -640.136342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.136342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.136342 (E_RNA) where: Base-Base interactions energy: -419.970 where: short stacking energy: -193.506 Base-Backbone interact. energy: -0.057 local terms energy: -220.109949 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -632.891209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.891209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.891209 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -203.590 Base-Backbone interact. energy: -1.450 local terms energy: -210.931566 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -558.854808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.854808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.854808 (E_RNA) where: Base-Base interactions energy: -371.234 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.561 local terms energy: -187.059591 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -44.986 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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -443.427388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.427388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.427388 (E_RNA) where: Base-Base interactions energy: -281.650 where: short stacking energy: -136.788 Base-Backbone interact. energy: -1.574 local terms energy: -160.203250 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -451.492196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.492196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.492196 (E_RNA) where: Base-Base interactions energy: -306.503 where: short stacking energy: -132.782 Base-Backbone interact. energy: -1.060 local terms energy: -143.928797 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -370.947940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.947940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.947940 (E_RNA) where: Base-Base interactions energy: -215.965 where: short stacking energy: -97.399 Base-Backbone interact. energy: -1.061 local terms energy: -153.921498 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -196.040498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.040498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.040498 (E_RNA) where: Base-Base interactions energy: -72.405 where: short stacking energy: -60.534 Base-Backbone interact. energy: -0.090 local terms energy: -123.544990 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: 2.272 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: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -787.762718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.762718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.762718 (E_RNA) where: Base-Base interactions energy: -544.390 where: short stacking energy: -241.855 Base-Backbone interact. energy: -1.417 local terms energy: -241.955401 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -68.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -797.793242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.793242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.793242 (E_RNA) where: Base-Base interactions energy: -542.507 where: short stacking energy: -240.828 Base-Backbone interact. energy: -1.105 local terms energy: -254.181278 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -74.484 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: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -705.644413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.644413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.644413 (E_RNA) where: Base-Base interactions energy: -492.966 where: short stacking energy: -205.300 Base-Backbone interact. energy: -0.209 local terms energy: -212.469403 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -48.456 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: 138 Temperature: 1.050000 Total energy: -650.759835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.759835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.759835 (E_RNA) where: Base-Base interactions energy: -438.872 where: short stacking energy: -179.987 Base-Backbone interact. energy: -0.796 local terms energy: -211.091697 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -628.808529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.808529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.808529 (E_RNA) where: Base-Base interactions energy: -416.064 where: short stacking energy: -192.335 Base-Backbone interact. energy: -2.323 local terms energy: -210.421096 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -536.235771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.235771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.235771 (E_RNA) where: Base-Base interactions energy: -349.565 where: short stacking energy: -151.742 Base-Backbone interact. energy: -1.102 local terms energy: -185.569140 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -481.694623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.694623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.694623 (E_RNA) where: Base-Base interactions energy: -309.997 where: short stacking energy: -131.223 Base-Backbone interact. energy: -1.761 local terms energy: -169.936703 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -19.511 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: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -474.718863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.718863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.718863 (E_RNA) where: Base-Base interactions energy: -310.097 where: short stacking energy: -152.765 Base-Backbone interact. energy: 0.180 local terms energy: -164.801643 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -398.186715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.186715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.186715 (E_RNA) where: Base-Base interactions energy: -252.162 where: short stacking energy: -135.059 Base-Backbone interact. energy: -0.831 local terms energy: -145.193470 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -209.893364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.893364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.893364 (E_RNA) where: Base-Base interactions energy: -67.976 where: short stacking energy: -62.629 Base-Backbone interact. energy: 1.159 local terms energy: -143.076755 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: 2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -780.576086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.576086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.576086 (E_RNA) where: Base-Base interactions energy: -546.703 where: short stacking energy: -233.301 Base-Backbone interact. energy: -0.911 local terms energy: -232.962300 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -35.941 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: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -786.165410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.165410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.165410 (E_RNA) where: Base-Base interactions energy: -545.590 where: short stacking energy: -255.922 Base-Backbone interact. energy: -0.921 local terms energy: -239.654901 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -79.026 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: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -720.333172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.333172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.333172 (E_RNA) where: Base-Base interactions energy: -495.842 where: short stacking energy: -214.851 Base-Backbone interact. energy: -1.624 local terms energy: -222.867567 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -59.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -621.022989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.022989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.022989 (E_RNA) where: Base-Base interactions energy: -411.670 where: short stacking energy: -181.992 Base-Backbone interact. energy: 0.119 local terms energy: -209.472212 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -634.127277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.127277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.127277 (E_RNA) where: Base-Base interactions energy: -423.369 where: short stacking energy: -198.193 Base-Backbone interact. energy: -0.472 local terms energy: -210.285709 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -27.541 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: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -537.022188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.022188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.022188 (E_RNA) where: Base-Base interactions energy: -350.870 where: short stacking energy: -167.503 Base-Backbone interact. energy: 0.537 local terms energy: -186.688790 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -456.481442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.481442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.481442 (E_RNA) where: Base-Base interactions energy: -292.106 where: short stacking energy: -146.908 Base-Backbone interact. energy: -1.311 local terms energy: -163.064730 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -21.963 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: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -431.335757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.335757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.335757 (E_RNA) where: Base-Base interactions energy: -292.536 where: short stacking energy: -137.663 Base-Backbone interact. energy: 0.915 local terms energy: -139.714629 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -392.606269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.606269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.606269 (E_RNA) where: Base-Base interactions energy: -244.210 where: short stacking energy: -142.034 Base-Backbone interact. energy: -1.028 local terms energy: -147.368520 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -192.570681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.570681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.570681 (E_RNA) where: Base-Base interactions energy: -80.202 where: short stacking energy: -55.802 Base-Backbone interact. energy: 1.744 local terms energy: -114.113657 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: 2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -789.160488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.160488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.160488 (E_RNA) where: Base-Base interactions energy: -557.025 where: short stacking energy: -239.438 Base-Backbone interact. energy: -0.528 local terms energy: -231.607153 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -40.679 tors. eta vs tors. theta energy: -56.161 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: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -785.264131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.264131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.264131 (E_RNA) where: Base-Base interactions energy: -542.831 where: short stacking energy: -241.118 Base-Backbone interact. energy: -0.275 local terms energy: -242.157973 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -72.338 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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -715.743695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.743695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.743695 (E_RNA) where: Base-Base interactions energy: -499.348 where: short stacking energy: -219.575 Base-Backbone interact. energy: -1.315 local terms energy: -215.080264 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -57.060 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: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -652.748458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.748458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.748458 (E_RNA) where: Base-Base interactions energy: -441.573 where: short stacking energy: -213.705 Base-Backbone interact. energy: 2.175 local terms energy: -213.350532 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -56.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -629.350332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.350332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.350332 (E_RNA) where: Base-Base interactions energy: -426.377 where: short stacking energy: -197.383 Base-Backbone interact. energy: -0.863 local terms energy: -202.110491 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -531.648076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.648076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.648076 (E_RNA) where: Base-Base interactions energy: -341.880 where: short stacking energy: -176.777 Base-Backbone interact. energy: 1.625 local terms energy: -191.392918 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -37.628 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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -468.689451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.689451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.689451 (E_RNA) where: Base-Base interactions energy: -301.996 where: short stacking energy: -136.170 Base-Backbone interact. energy: 7.515 local terms energy: -174.208686 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -18.469 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: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -439.038026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.038026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.038026 (E_RNA) where: Base-Base interactions energy: -285.923 where: short stacking energy: -142.392 Base-Backbone interact. energy: -0.750 local terms energy: -152.364654 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -395.003336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.003336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.003336 (E_RNA) where: Base-Base interactions energy: -242.453 where: short stacking energy: -117.569 Base-Backbone interact. energy: -1.421 local terms energy: -151.129888 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -16.867 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: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -209.525684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.525684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.525684 (E_RNA) where: Base-Base interactions energy: -89.682 where: short stacking energy: -57.158 Base-Backbone interact. energy: 1.223 local terms energy: -121.066617 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: 3.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -791.553294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.553294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.553294 (E_RNA) where: Base-Base interactions energy: -558.865 where: short stacking energy: -227.505 Base-Backbone interact. energy: 0.066 local terms energy: -232.753800 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -60.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -767.074586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.074586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.074586 (E_RNA) where: Base-Base interactions energy: -526.288 where: short stacking energy: -243.044 Base-Backbone interact. energy: -0.126 local terms energy: -240.660417 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -75.930 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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -737.698544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.698544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.698544 (E_RNA) where: Base-Base interactions energy: -485.393 where: short stacking energy: -212.713 Base-Backbone interact. energy: 0.063 local terms energy: -252.368287 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -65.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -652.222293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.222293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.222293 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -195.568 Base-Backbone interact. energy: -1.501 local terms energy: -208.207244 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -26.598 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: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -626.915569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.915569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.915569 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -189.085 Base-Backbone interact. energy: -0.076 local terms energy: -213.011247 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -500.524027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.524027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.524027 (E_RNA) where: Base-Base interactions energy: -328.738 where: short stacking energy: -158.548 Base-Backbone interact. energy: -1.410 local terms energy: -170.376681 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -523.030492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.030492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.030492 (E_RNA) where: Base-Base interactions energy: -334.361 where: short stacking energy: -164.126 Base-Backbone interact. energy: -1.830 local terms energy: -186.838976 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -38.940 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: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -474.082894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.082894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.082894 (E_RNA) where: Base-Base interactions energy: -307.049 where: short stacking energy: -131.667 Base-Backbone interact. energy: -0.603 local terms energy: -166.431347 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -416.937324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.937324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.937324 (E_RNA) where: Base-Base interactions energy: -275.002 where: short stacking energy: -132.677 Base-Backbone interact. energy: -1.141 local terms energy: -140.794576 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -225.525586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.525586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.525586 (E_RNA) where: Base-Base interactions energy: -107.656 where: short stacking energy: -75.893 Base-Backbone interact. energy: -0.147 local terms energy: -117.722751 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -792.390889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.390889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.390889 (E_RNA) where: Base-Base interactions energy: -557.250 where: short stacking energy: -243.017 Base-Backbone interact. energy: -1.524 local terms energy: -233.616140 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -64.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -782.982016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.982016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.982016 (E_RNA) where: Base-Base interactions energy: -538.799 where: short stacking energy: -251.420 Base-Backbone interact. energy: -0.491 local terms energy: -243.691213 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -76.682 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: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -719.508079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.508079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.508079 (E_RNA) where: Base-Base interactions energy: -506.120 where: short stacking energy: -227.825 Base-Backbone interact. energy: -0.436 local terms energy: -212.951408 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -64.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -620.589707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.589707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.589707 (E_RNA) where: Base-Base interactions energy: -414.791 where: short stacking energy: -187.011 Base-Backbone interact. energy: -0.045 local terms energy: -205.753980 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -624.794160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.794160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.794160 (E_RNA) where: Base-Base interactions energy: -423.408 where: short stacking energy: -192.303 Base-Backbone interact. energy: -1.341 local terms energy: -200.045033 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -471.827932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.827932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.827932 (E_RNA) where: Base-Base interactions energy: -288.970 where: short stacking energy: -156.487 Base-Backbone interact. energy: 2.601 local terms energy: -185.459480 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -505.072172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.072172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.072172 (E_RNA) where: Base-Base interactions energy: -331.532 where: short stacking energy: -154.213 Base-Backbone interact. energy: -1.113 local terms energy: -172.427648 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -32.303 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: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -521.458133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.458133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.458133 (E_RNA) where: Base-Base interactions energy: -364.107 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.008 local terms energy: -157.342693 where: bonds (distance) C4'-P energy: -36.405 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -427.812296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.812296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.812296 (E_RNA) where: Base-Base interactions energy: -307.367 where: short stacking energy: -123.696 Base-Backbone interact. energy: -1.053 local terms energy: -119.392485 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -13.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -205.599653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.599653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.599653 (E_RNA) where: Base-Base interactions energy: -79.275 where: short stacking energy: -55.927 Base-Backbone interact. energy: -0.556 local terms energy: -125.768929 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: 4.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -787.161626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.161626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.161626 (E_RNA) where: Base-Base interactions energy: -544.208 where: short stacking energy: -229.178 Base-Backbone interact. energy: -0.827 local terms energy: -242.126580 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -60.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -791.487405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.487405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.487405 (E_RNA) where: Base-Base interactions energy: -531.913 where: short stacking energy: -252.200 Base-Backbone interact. energy: -0.385 local terms energy: -259.189456 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -46.986 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -81.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -725.715590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.715590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.715590 (E_RNA) where: Base-Base interactions energy: -495.116 where: short stacking energy: -209.288 Base-Backbone interact. energy: -1.189 local terms energy: -229.410357 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -38.052 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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -649.015445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.015445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.015445 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -216.379 Base-Backbone interact. energy: -1.567 local terms energy: -215.928770 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -60.216 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: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -624.314325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.314325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.314325 (E_RNA) where: Base-Base interactions energy: -422.596 where: short stacking energy: -187.181 Base-Backbone interact. energy: -1.070 local terms energy: -200.648193 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -501.169823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.169823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.169823 (E_RNA) where: Base-Base interactions energy: -320.628 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.775 local terms energy: -179.766652 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -30.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -527.812500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.812500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.812500 (E_RNA) where: Base-Base interactions energy: -345.305 where: short stacking energy: -165.476 Base-Backbone interact. energy: -1.287 local terms energy: -181.221029 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -32.728 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: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -418.135936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.135936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.135936 (E_RNA) where: Base-Base interactions energy: -243.989 where: short stacking energy: -130.653 Base-Backbone interact. energy: 3.072 local terms energy: -177.218860 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -435.711212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.711212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.711212 (E_RNA) where: Base-Base interactions energy: -275.605 where: short stacking energy: -119.121 Base-Backbone interact. energy: -0.382 local terms energy: -159.724300 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -19.919 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: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -221.450775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.450775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.450775 (E_RNA) where: Base-Base interactions energy: -85.315 where: short stacking energy: -70.979 Base-Backbone interact. energy: 0.851 local terms energy: -136.986843 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -797.862442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.862442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.862442 (E_RNA) where: Base-Base interactions energy: -553.147 where: short stacking energy: -236.312 Base-Backbone interact. energy: -0.995 local terms energy: -243.720928 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -791.773652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.773652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.773652 (E_RNA) where: Base-Base interactions energy: -537.548 where: short stacking energy: -246.473 Base-Backbone interact. energy: -0.048 local terms energy: -254.176770 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -73.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -723.750684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.750684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.750684 (E_RNA) where: Base-Base interactions energy: -489.954 where: short stacking energy: -216.114 Base-Backbone interact. energy: -0.396 local terms energy: -233.401253 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -60.515 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: 144 Temperature: 1.050000 Total energy: -658.837185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.837185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.837185 (E_RNA) where: Base-Base interactions energy: -440.956 where: short stacking energy: -208.699 Base-Backbone interact. energy: -0.353 local terms energy: -217.527733 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -56.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -594.515707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.515707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.515707 (E_RNA) where: Base-Base interactions energy: -413.758 where: short stacking energy: -191.876 Base-Backbone interact. energy: -1.083 local terms energy: -179.675026 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -535.793364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.793364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.793364 (E_RNA) where: Base-Base interactions energy: -353.426 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.634 local terms energy: -181.732899 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -41.762 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -474.372188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.372188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.372188 (E_RNA) where: Base-Base interactions energy: -305.363 where: short stacking energy: -151.429 Base-Backbone interact. energy: -1.233 local terms energy: -167.776586 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -401.067385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.067385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.067385 (E_RNA) where: Base-Base interactions energy: -244.914 where: short stacking energy: -114.988 Base-Backbone interact. energy: 0.166 local terms energy: -156.319073 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -444.769619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.769619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.769619 (E_RNA) where: Base-Base interactions energy: -276.625 where: short stacking energy: -124.939 Base-Backbone interact. energy: -0.180 local terms energy: -167.964963 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -28.832 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: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -220.159952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.159952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.159952 (E_RNA) where: Base-Base interactions energy: -81.853 where: short stacking energy: -77.175 Base-Backbone interact. energy: 2.694 local terms energy: -141.000846 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -798.929773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.929773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.929773 (E_RNA) where: Base-Base interactions energy: -548.815 where: short stacking energy: -226.618 Base-Backbone interact. energy: -1.104 local terms energy: -249.011136 where: bonds (distance) C4'-P energy: -51.785 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -36.631 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: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -783.974301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.974301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.974301 (E_RNA) where: Base-Base interactions energy: -519.972 where: short stacking energy: -234.174 Base-Backbone interact. energy: -0.796 local terms energy: -263.206726 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -77.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -727.494021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.494021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.494021 (E_RNA) where: Base-Base interactions energy: -489.656 where: short stacking energy: -230.328 Base-Backbone interact. energy: -0.513 local terms energy: -237.325562 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -65.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -639.519004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.519004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.519004 (E_RNA) where: Base-Base interactions energy: -445.795 where: short stacking energy: -203.983 Base-Backbone interact. energy: 0.565 local terms energy: -194.288785 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -612.952403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.952403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.952403 (E_RNA) where: Base-Base interactions energy: -433.347 where: short stacking energy: -205.441 Base-Backbone interact. energy: -1.104 local terms energy: -178.501938 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -508.562819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.562819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.562819 (E_RNA) where: Base-Base interactions energy: -334.267 where: short stacking energy: -153.118 Base-Backbone interact. energy: 0.820 local terms energy: -175.115806 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -515.474899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.474899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.474899 (E_RNA) where: Base-Base interactions energy: -350.167 where: short stacking energy: -160.581 Base-Backbone interact. energy: -1.960 local terms energy: -163.347853 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -32.642 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: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -447.712353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.712353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.712353 (E_RNA) where: Base-Base interactions energy: -267.865 where: short stacking energy: -128.139 Base-Backbone interact. energy: -1.923 local terms energy: -177.925014 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -441.000992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.000992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.000992 (E_RNA) where: Base-Base interactions energy: -281.329 where: short stacking energy: -116.785 Base-Backbone interact. energy: -1.148 local terms energy: -158.524154 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -204.335735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.335735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.335735 (E_RNA) where: Base-Base interactions energy: -91.465 where: short stacking energy: -57.786 Base-Backbone interact. energy: 0.220 local terms energy: -113.090705 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: 4.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -811.969653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.969653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.969653 (E_RNA) where: Base-Base interactions energy: -549.732 where: short stacking energy: -250.926 Base-Backbone interact. energy: -0.648 local terms energy: -261.589393 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -31.891 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: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -780.641553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.641553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.641553 (E_RNA) where: Base-Base interactions energy: -542.214 where: short stacking energy: -227.486 Base-Backbone interact. energy: -1.073 local terms energy: -237.354599 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -32.774 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: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -718.497892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.497892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.497892 (E_RNA) where: Base-Base interactions energy: -490.803 where: short stacking energy: -227.955 Base-Backbone interact. energy: 2.128 local terms energy: -229.822691 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -65.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -638.785797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.785797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.785797 (E_RNA) where: Base-Base interactions energy: -427.354 where: short stacking energy: -195.506 Base-Backbone interact. energy: -1.027 local terms energy: -210.404314 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -55.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -589.397720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.397720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.397720 (E_RNA) where: Base-Base interactions energy: -397.480 where: short stacking energy: -176.763 Base-Backbone interact. energy: 2.098 local terms energy: -194.015731 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -41.350 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: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -529.786314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.786314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.786314 (E_RNA) where: Base-Base interactions energy: -354.104 where: short stacking energy: -166.516 Base-Backbone interact. energy: 0.306 local terms energy: -175.987916 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -482.876931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.876931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.876931 (E_RNA) where: Base-Base interactions energy: -309.150 where: short stacking energy: -130.689 Base-Backbone interact. energy: -2.309 local terms energy: -171.418456 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -26.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -480.816901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.816901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.816901 (E_RNA) where: Base-Base interactions energy: -318.108 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.152 local terms energy: -162.557255 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -381.188421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.188421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.188421 (E_RNA) where: Base-Base interactions energy: -235.446 where: short stacking energy: -121.898 Base-Backbone interact. energy: -1.661 local terms energy: -144.081672 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -241.486524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.486524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.486524 (E_RNA) where: Base-Base interactions energy: -94.537 where: short stacking energy: -60.041 Base-Backbone interact. energy: 0.794 local terms energy: -147.742752 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -811.159021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.159021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.159021 (E_RNA) where: Base-Base interactions energy: -558.716 where: short stacking energy: -265.518 Base-Backbone interact. energy: -0.389 local terms energy: -252.054112 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -75.062 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: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -776.563086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.563086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.563086 (E_RNA) where: Base-Base interactions energy: -544.123 where: short stacking energy: -241.730 Base-Backbone interact. energy: -0.634 local terms energy: -231.806684 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -66.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -734.951869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.951869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.951869 (E_RNA) where: Base-Base interactions energy: -505.736 where: short stacking energy: -222.628 Base-Backbone interact. energy: -0.981 local terms energy: -228.234829 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -63.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -634.472888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.472888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.472888 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -195.609 Base-Backbone interact. energy: -0.865 local terms energy: -207.197563 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -49.963 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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -615.381908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.381908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.381908 (E_RNA) where: Base-Base interactions energy: -409.565 where: short stacking energy: -187.674 Base-Backbone interact. energy: -1.386 local terms energy: -204.430914 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -589.100658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.100658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.100658 (E_RNA) where: Base-Base interactions energy: -401.410 where: short stacking energy: -191.502 Base-Backbone interact. energy: -1.041 local terms energy: -186.649474 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -485.943426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.943426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.943426 (E_RNA) where: Base-Base interactions energy: -314.549 where: short stacking energy: -128.883 Base-Backbone interact. energy: -0.369 local terms energy: -171.025884 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -25.394 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: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -441.864440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.864440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.864440 (E_RNA) where: Base-Base interactions energy: -278.701 where: short stacking energy: -130.894 Base-Backbone interact. energy: -0.536 local terms energy: -162.627673 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -424.528486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.528486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.528486 (E_RNA) where: Base-Base interactions energy: -269.435 where: short stacking energy: -123.947 Base-Backbone interact. energy: -0.980 local terms energy: -154.113190 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -225.012739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.012739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.012739 (E_RNA) where: Base-Base interactions energy: -119.812 where: short stacking energy: -84.071 Base-Backbone interact. energy: 1.910 local terms energy: -107.110277 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: 5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -798.467056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.467056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.467056 (E_RNA) where: Base-Base interactions energy: -546.610 where: short stacking energy: -259.670 Base-Backbone interact. energy: -0.812 local terms energy: -251.045373 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -76.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -758.540586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.540586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.540586 (E_RNA) where: Base-Base interactions energy: -518.343 where: short stacking energy: -238.332 Base-Backbone interact. energy: 0.752 local terms energy: -240.949698 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -66.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -738.579620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.579620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.579620 (E_RNA) where: Base-Base interactions energy: -517.153 where: short stacking energy: -225.800 Base-Backbone interact. energy: -0.056 local terms energy: -221.370742 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -62.096 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: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -635.583845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.583845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.583845 (E_RNA) where: Base-Base interactions energy: -428.387 where: short stacking energy: -186.020 Base-Backbone interact. energy: -0.440 local terms energy: -206.757526 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -41.920 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: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -627.007639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.007639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.007639 (E_RNA) where: Base-Base interactions energy: -413.009 where: short stacking energy: -191.039 Base-Backbone interact. energy: -0.422 local terms energy: -213.576986 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -53.155 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: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -587.016255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.016255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.016255 (E_RNA) where: Base-Base interactions energy: -383.122 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.370 local terms energy: -203.524249 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -485.074058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.074058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.074058 (E_RNA) where: Base-Base interactions energy: -305.678 where: short stacking energy: -135.977 Base-Backbone interact. energy: -0.631 local terms energy: -178.765002 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -27.152 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -459.387815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.387815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.387815 (E_RNA) where: Base-Base interactions energy: -305.361 where: short stacking energy: -145.108 Base-Backbone interact. energy: -0.192 local terms energy: -153.834488 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -480.718244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.718244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.718244 (E_RNA) where: Base-Base interactions energy: -326.752 where: short stacking energy: -140.749 Base-Backbone interact. energy: -0.679 local terms energy: -153.286527 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -203.383879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.383879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.383879 (E_RNA) where: Base-Base interactions energy: -85.290 where: short stacking energy: -59.879 Base-Backbone interact. energy: -0.715 local terms energy: -117.379300 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: 3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -798.172414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.172414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.172414 (E_RNA) where: Base-Base interactions energy: -541.391 where: short stacking energy: -261.170 Base-Backbone interact. energy: -0.028 local terms energy: -256.753653 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -75.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -758.573405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.573405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.573405 (E_RNA) where: Base-Base interactions energy: -547.858 where: short stacking energy: -235.684 Base-Backbone interact. energy: 1.012 local terms energy: -211.727560 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -63.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -738.797864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.797864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.797864 (E_RNA) where: Base-Base interactions energy: -522.389 where: short stacking energy: -206.900 Base-Backbone interact. energy: -1.769 local terms energy: -214.639649 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -665.107817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.107817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.107817 (E_RNA) where: Base-Base interactions energy: -454.709 where: short stacking energy: -209.548 Base-Backbone interact. energy: -0.189 local terms energy: -210.209254 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -55.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -625.778852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.778852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.778852 (E_RNA) where: Base-Base interactions energy: -419.510 where: short stacking energy: -201.296 Base-Backbone interact. energy: 0.002 local terms energy: -206.271431 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -601.430956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.430956 (E_RNA) where: Base-Base interactions energy: -395.085 where: short stacking energy: -180.372 Base-Backbone interact. energy: -0.178 local terms energy: -206.167284 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -47.830 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: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -526.851125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.851125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.851125 (E_RNA) where: Base-Base interactions energy: -337.780 where: short stacking energy: -142.561 Base-Backbone interact. energy: -1.270 local terms energy: -187.800407 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -510.017122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.017122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.017122 (E_RNA) where: Base-Base interactions energy: -339.372 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.136 local terms energy: -170.508813 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -435.650477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.650477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.650477 (E_RNA) where: Base-Base interactions energy: -276.022 where: short stacking energy: -119.956 Base-Backbone interact. energy: -1.706 local terms energy: -157.922807 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -220.133838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.133838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.133838 (E_RNA) where: Base-Base interactions energy: -72.644 where: short stacking energy: -70.363 Base-Backbone interact. energy: 2.344 local terms energy: -149.834263 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -794.080653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.080653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.080653 (E_RNA) where: Base-Base interactions energy: -535.441 where: short stacking energy: -243.881 Base-Backbone interact. energy: -0.049 local terms energy: -258.591171 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -77.359 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: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -766.262795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.262795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.262795 (E_RNA) where: Base-Base interactions energy: -519.745 where: short stacking energy: -235.656 Base-Backbone interact. energy: -0.879 local terms energy: -245.639168 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -69.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -735.458150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.458150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.458150 (E_RNA) where: Base-Base interactions energy: -521.911 where: short stacking energy: -215.807 Base-Backbone interact. energy: -1.501 local terms energy: -212.045718 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -52.952 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: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -653.318119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.318119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.318119 (E_RNA) where: Base-Base interactions energy: -447.189 where: short stacking energy: -203.689 Base-Backbone interact. energy: -1.077 local terms energy: -205.052179 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -608.594853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.594853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.594853 (E_RNA) where: Base-Base interactions energy: -406.499 where: short stacking energy: -185.063 Base-Backbone interact. energy: -0.585 local terms energy: -201.511373 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -558.764357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.764357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.764357 (E_RNA) where: Base-Base interactions energy: -368.314 where: short stacking energy: -177.783 Base-Backbone interact. energy: -0.097 local terms energy: -190.353458 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -531.936427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.936427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.936427 (E_RNA) where: Base-Base interactions energy: -345.781 where: short stacking energy: -152.022 Base-Backbone interact. energy: -1.473 local terms energy: -184.681718 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -454.390974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.390974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.390974 (E_RNA) where: Base-Base interactions energy: -292.172 where: short stacking energy: -127.857 Base-Backbone interact. energy: -0.773 local terms energy: -161.445146 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -439.807244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.807244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.807244 (E_RNA) where: Base-Base interactions energy: -273.386 where: short stacking energy: -136.544 Base-Backbone interact. energy: -1.136 local terms energy: -165.284772 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -29.896 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: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -206.071302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.071302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.071302 (E_RNA) where: Base-Base interactions energy: -75.235 where: short stacking energy: -51.206 Base-Backbone interact. energy: -1.798 local terms energy: -129.038484 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: 7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -793.495866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.495866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.495866 (E_RNA) where: Base-Base interactions energy: -547.485 where: short stacking energy: -261.055 Base-Backbone interact. energy: 0.130 local terms energy: -246.140936 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -77.732 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: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -762.647416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.647416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.647416 (E_RNA) where: Base-Base interactions energy: -518.520 where: short stacking energy: -230.307 Base-Backbone interact. energy: -0.828 local terms energy: -243.298595 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -62.871 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -707.855029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.855029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.855029 (E_RNA) where: Base-Base interactions energy: -477.473 where: short stacking energy: -214.868 Base-Backbone interact. energy: -1.130 local terms energy: -229.252147 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -56.132 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: 151 Temperature: 1.050000 Total energy: -657.198535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.198535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.198535 (E_RNA) where: Base-Base interactions energy: -436.878 where: short stacking energy: -203.513 Base-Backbone interact. energy: -0.529 local terms energy: -219.791790 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -57.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -587.209859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.209859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.209859 (E_RNA) where: Base-Base interactions energy: -398.698 where: short stacking energy: -173.686 Base-Backbone interact. energy: -0.298 local terms energy: -188.213708 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -581.116518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.116518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.116518 (E_RNA) where: Base-Base interactions energy: -400.734 where: short stacking energy: -185.965 Base-Backbone interact. energy: 0.194 local terms energy: -180.577125 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -39.945 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: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -532.081832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.081832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.081832 (E_RNA) where: Base-Base interactions energy: -345.297 where: short stacking energy: -158.841 Base-Backbone interact. energy: 4.748 local terms energy: -191.532845 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -397.453121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.453121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.453121 (E_RNA) where: Base-Base interactions energy: -250.478 where: short stacking energy: -107.272 Base-Backbone interact. energy: -0.467 local terms energy: -146.508959 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -420.555732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.555732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.555732 (E_RNA) where: Base-Base interactions energy: -271.050 where: short stacking energy: -115.626 Base-Backbone interact. energy: 1.934 local terms energy: -151.440161 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -9.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -220.633855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.633855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.633855 (E_RNA) where: Base-Base interactions energy: -102.563 where: short stacking energy: -51.731 Base-Backbone interact. energy: -0.199 local terms energy: -117.872233 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: 6.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -798.760653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.760653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.760653 (E_RNA) where: Base-Base interactions energy: -556.902 where: short stacking energy: -258.135 Base-Backbone interact. energy: -0.973 local terms energy: -240.885223 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -34.927 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: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -780.648445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.648445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.648445 (E_RNA) where: Base-Base interactions energy: -539.063 where: short stacking energy: -232.468 Base-Backbone interact. energy: -1.867 local terms energy: -239.718634 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -67.245 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: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -742.662762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.662762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.662762 (E_RNA) where: Base-Base interactions energy: -524.438 where: short stacking energy: -220.005 Base-Backbone interact. energy: 4.220 local terms energy: -222.444235 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -62.838 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: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -660.564410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.564410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.564410 (E_RNA) where: Base-Base interactions energy: -434.760 where: short stacking energy: -211.546 Base-Backbone interact. energy: -0.257 local terms energy: -225.546860 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -59.565 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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -620.610155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.610155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.610155 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -179.005 Base-Backbone interact. energy: 0.823 local terms energy: -206.731899 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -555.590244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.590244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.590244 (E_RNA) where: Base-Base interactions energy: -372.531 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.946 local terms energy: -182.113681 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -557.255238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.255238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.255238 (E_RNA) where: Base-Base interactions energy: -358.294 where: short stacking energy: -183.109 Base-Backbone interact. energy: -0.084 local terms energy: -198.877016 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -444.810583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.810583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.810583 (E_RNA) where: Base-Base interactions energy: -285.925 where: short stacking energy: -144.528 Base-Backbone interact. energy: -0.364 local terms energy: -158.521405 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -380.409909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.409909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.409909 (E_RNA) where: Base-Base interactions energy: -251.120 where: short stacking energy: -120.288 Base-Backbone interact. energy: -0.655 local terms energy: -128.634776 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -7.874 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: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -223.534138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.534138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.534138 (E_RNA) where: Base-Base interactions energy: -92.029 where: short stacking energy: -65.473 Base-Backbone interact. energy: -0.271 local terms energy: -131.234202 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -7.604 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: 153 Temperature: 0.900000 Total energy: -794.819713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.819713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.819713 (E_RNA) where: Base-Base interactions energy: -543.388 where: short stacking energy: -267.874 Base-Backbone interact. energy: -0.774 local terms energy: -250.657890 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -73.513 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: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -774.376130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.376130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.376130 (E_RNA) where: Base-Base interactions energy: -531.963 where: short stacking energy: -233.982 Base-Backbone interact. energy: -1.698 local terms energy: -240.715441 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -36.285 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: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -757.714383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.714383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.714383 (E_RNA) where: Base-Base interactions energy: -528.169 where: short stacking energy: -212.441 Base-Backbone interact. energy: -1.933 local terms energy: -227.612767 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -33.012 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: 153 Temperature: 1.050000 Total energy: -653.624864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.624864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.624864 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -214.531 Base-Backbone interact. energy: 0.202 local terms energy: -213.252190 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -54.222 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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -595.845011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.845011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.845011 (E_RNA) where: Base-Base interactions energy: -391.651 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.672 local terms energy: -203.522108 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -584.837778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.837778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837778 (E_RNA) where: Base-Base interactions energy: -396.013 where: short stacking energy: -177.831 Base-Backbone interact. energy: -0.579 local terms energy: -188.245096 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -557.938223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.938223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.938223 (E_RNA) where: Base-Base interactions energy: -372.063 where: short stacking energy: -170.288 Base-Backbone interact. energy: 0.141 local terms energy: -186.015672 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -37.100 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: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -477.926493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.926493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.926493 (E_RNA) where: Base-Base interactions energy: -318.306 where: short stacking energy: -130.996 Base-Backbone interact. energy: 1.142 local terms energy: -160.762339 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -417.485699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.485699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.485699 (E_RNA) where: Base-Base interactions energy: -259.392 where: short stacking energy: -134.375 Base-Backbone interact. energy: -0.370 local terms energy: -157.723518 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -203.521405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.521405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.521405 (E_RNA) where: Base-Base interactions energy: -77.869 where: short stacking energy: -73.169 Base-Backbone interact. energy: -0.692 local terms energy: -124.960479 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: 3.907 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: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -785.887409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.887409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.887409 (E_RNA) where: Base-Base interactions energy: -535.896 where: short stacking energy: -239.901 Base-Backbone interact. energy: -1.888 local terms energy: -248.103017 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -68.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -793.042106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.042106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.042106 (E_RNA) where: Base-Base interactions energy: -534.540 where: short stacking energy: -248.286 Base-Backbone interact. energy: -0.369 local terms energy: -258.133855 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -76.745 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: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -738.339012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.339012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.339012 (E_RNA) where: Base-Base interactions energy: -523.090 where: short stacking energy: -224.523 Base-Backbone interact. energy: 0.440 local terms energy: -215.689211 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -63.427 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -633.458715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.458715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.458715 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -178.283 Base-Backbone interact. energy: 0.575 local terms energy: -198.170313 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -48.471 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -607.636401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.636401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.636401 (E_RNA) where: Base-Base interactions energy: -417.686 where: short stacking energy: -203.613 Base-Backbone interact. energy: -1.804 local terms energy: -188.146813 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -565.828239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.828239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.828239 (E_RNA) where: Base-Base interactions energy: -378.592 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.822 local terms energy: -186.414143 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -562.931907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.931907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.931907 (E_RNA) where: Base-Base interactions energy: -378.500 where: short stacking energy: -177.837 Base-Backbone interact. energy: 0.020 local terms energy: -184.451323 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -428.137159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.137159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.137159 (E_RNA) where: Base-Base interactions energy: -258.669 where: short stacking energy: -129.471 Base-Backbone interact. energy: 0.860 local terms energy: -170.327374 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -24.549 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: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -426.463530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.463530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.463530 (E_RNA) where: Base-Base interactions energy: -279.786 where: short stacking energy: -119.403 Base-Backbone interact. energy: -0.412 local terms energy: -146.265548 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -204.152110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.152110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.152110 (E_RNA) where: Base-Base interactions energy: -73.649 where: short stacking energy: -66.403 Base-Backbone interact. energy: -1.014 local terms energy: -129.489600 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: 5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -798.784123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.784123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.784123 (E_RNA) where: Base-Base interactions energy: -564.194 where: short stacking energy: -249.701 Base-Backbone interact. energy: 0.255 local terms energy: -234.845240 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -61.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -778.682296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.682296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.682296 (E_RNA) where: Base-Base interactions energy: -526.451 where: short stacking energy: -247.275 Base-Backbone interact. energy: -0.132 local terms energy: -252.099780 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -74.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -742.153392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.153392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.153392 (E_RNA) where: Base-Base interactions energy: -507.064 where: short stacking energy: -226.845 Base-Backbone interact. energy: -0.801 local terms energy: -234.288684 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -61.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -629.099283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.099283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.099283 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -185.417 Base-Backbone interact. energy: -1.326 local terms energy: -210.447164 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -571.910624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.910624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.910624 (E_RNA) where: Base-Base interactions energy: -374.996 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.100 local terms energy: -196.814714 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -551.470208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.470208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.470208 (E_RNA) where: Base-Base interactions energy: -368.387 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.707 local terms energy: -182.376368 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -25.976 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: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -525.202656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.202656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.202656 (E_RNA) where: Base-Base interactions energy: -341.423 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.791 local terms energy: -182.988300 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -436.494874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.494874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.494874 (E_RNA) where: Base-Base interactions energy: -288.321 where: short stacking energy: -130.523 Base-Backbone interact. energy: 1.364 local terms energy: -149.537790 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -375.517838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.517838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.517838 (E_RNA) where: Base-Base interactions energy: -217.390 where: short stacking energy: -115.135 Base-Backbone interact. energy: -0.840 local terms energy: -157.287480 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -21.018 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: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -197.372603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.372603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.372603 (E_RNA) where: Base-Base interactions energy: -93.379 where: short stacking energy: -81.550 Base-Backbone interact. energy: 1.698 local terms energy: -105.691177 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: 2.730 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -795.084715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.084715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.084715 (E_RNA) where: Base-Base interactions energy: -554.497 where: short stacking energy: -241.218 Base-Backbone interact. energy: -0.244 local terms energy: -240.343748 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -63.930 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: 156 Temperature: 0.950000 Total energy: -794.721574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.721574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.721574 (E_RNA) where: Base-Base interactions energy: -534.272 where: short stacking energy: -254.090 Base-Backbone interact. energy: -0.585 local terms energy: -259.865344 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -78.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -729.598393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.598393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.598393 (E_RNA) where: Base-Base interactions energy: -501.396 where: short stacking energy: -228.574 Base-Backbone interact. energy: 0.653 local terms energy: -228.855228 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -67.411 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: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -632.497940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.497940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.497940 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -192.465 Base-Backbone interact. energy: -0.722 local terms energy: -207.311727 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -33.490 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: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -607.420016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.420016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.420016 (E_RNA) where: Base-Base interactions energy: -420.042 where: short stacking energy: -183.422 Base-Backbone interact. energy: -0.474 local terms energy: -186.904523 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -578.274065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.274065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.274065 (E_RNA) where: Base-Base interactions energy: -388.200 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.650 local terms energy: -189.423427 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -540.102078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.102078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.102078 (E_RNA) where: Base-Base interactions energy: -353.940 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.382 local terms energy: -185.779772 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -43.047 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -40.198 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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -450.957187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.957187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.957187 (E_RNA) where: Base-Base interactions energy: -296.857 where: short stacking energy: -148.870 Base-Backbone interact. energy: 0.074 local terms energy: -154.173438 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -21.803 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: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -372.259947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.259947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.259947 (E_RNA) where: Base-Base interactions energy: -226.701 where: short stacking energy: -121.324 Base-Backbone interact. energy: 0.068 local terms energy: -145.626654 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -241.253975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.253975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.253975 (E_RNA) where: Base-Base interactions energy: -114.227 where: short stacking energy: -64.527 Base-Backbone interact. energy: -1.191 local terms energy: -125.835997 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -811.955188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.955188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.955188 (E_RNA) where: Base-Base interactions energy: -576.217 where: short stacking energy: -246.905 Base-Backbone interact. energy: -1.031 local terms energy: -234.707396 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -66.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -779.611094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.611094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.611094 (E_RNA) where: Base-Base interactions energy: -546.513 where: short stacking energy: -248.214 Base-Backbone interact. energy: -0.125 local terms energy: -232.972569 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -33.184 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: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -748.605790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.605790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.605790 (E_RNA) where: Base-Base interactions energy: -528.523 where: short stacking energy: -212.374 Base-Backbone interact. energy: -1.374 local terms energy: -218.708764 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -58.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -635.921649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.921649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.921649 (E_RNA) where: Base-Base interactions energy: -432.368 where: short stacking energy: -206.071 Base-Backbone interact. energy: 1.020 local terms energy: -204.574135 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -632.059374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.059374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.059374 (E_RNA) where: Base-Base interactions energy: -422.922 where: short stacking energy: -192.548 Base-Backbone interact. energy: -0.945 local terms energy: -208.192363 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -56.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -570.884341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.884341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.884341 (E_RNA) where: Base-Base interactions energy: -367.446 where: short stacking energy: -177.599 Base-Backbone interact. energy: -0.687 local terms energy: -202.750749 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -531.333784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.333784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.333784 (E_RNA) where: Base-Base interactions energy: -359.246 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.654 local terms energy: -171.433307 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -31.894 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: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -428.842355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.842355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.842355 (E_RNA) where: Base-Base interactions energy: -278.431 where: short stacking energy: -146.702 Base-Backbone interact. energy: -0.125 local terms energy: -150.286460 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -27.310 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: 157 Temperature: 1.300000 Total energy: -359.065575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.065575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.065575 (E_RNA) where: Base-Base interactions energy: -218.493 where: short stacking energy: -102.850 Base-Backbone interact. energy: -0.511 local terms energy: -140.061574 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -18.944 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: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -264.126445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.126445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.126445 (E_RNA) where: Base-Base interactions energy: -139.554 where: short stacking energy: -66.525 Base-Backbone interact. energy: -0.473 local terms energy: -124.099546 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -786.062711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.062711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.062711 (E_RNA) where: Base-Base interactions energy: -533.994 where: short stacking energy: -243.766 Base-Backbone interact. energy: -0.993 local terms energy: -251.075629 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -78.806 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: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -777.394960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.394960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.394960 (E_RNA) where: Base-Base interactions energy: -541.427 where: short stacking energy: -225.703 Base-Backbone interact. energy: -0.638 local terms energy: -235.330861 where: bonds (distance) C4'-P energy: -48.514 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -55.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -710.364927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.364927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.364927 (E_RNA) where: Base-Base interactions energy: -498.224 where: short stacking energy: -215.437 Base-Backbone interact. energy: -0.757 local terms energy: -211.383689 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -36.269 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -56.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -619.715732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.715732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.715732 (E_RNA) where: Base-Base interactions energy: -417.857 where: short stacking energy: -197.214 Base-Backbone interact. energy: -0.190 local terms energy: -201.669344 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -623.236167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.236167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.236167 (E_RNA) where: Base-Base interactions energy: -412.219 where: short stacking energy: -188.780 Base-Backbone interact. energy: -0.975 local terms energy: -210.042451 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -569.353439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.353439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.353439 (E_RNA) where: Base-Base interactions energy: -383.594 where: short stacking energy: -194.913 Base-Backbone interact. energy: -1.248 local terms energy: -184.511372 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -555.769428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.769428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.769428 (E_RNA) where: Base-Base interactions energy: -369.175 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.810 local terms energy: -185.784121 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -30.830 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: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -387.261368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.261368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.261368 (E_RNA) where: Base-Base interactions energy: -233.080 where: short stacking energy: -111.066 Base-Backbone interact. energy: -0.397 local terms energy: -153.784595 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -10.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -390.508330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.508330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.508330 (E_RNA) where: Base-Base interactions energy: -236.817 where: short stacking energy: -114.476 Base-Backbone interact. energy: -1.421 local terms energy: -152.269768 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -237.643159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.643159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.643159 (E_RNA) where: Base-Base interactions energy: -108.916 where: short stacking energy: -65.139 Base-Backbone interact. energy: 1.571 local terms energy: -130.298224 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: 4.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -794.760613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.760613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.760613 (E_RNA) where: Base-Base interactions energy: -553.374 where: short stacking energy: -255.550 Base-Backbone interact. energy: 0.822 local terms energy: -242.208806 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -80.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -778.365941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.365941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.365941 (E_RNA) where: Base-Base interactions energy: -546.607 where: short stacking energy: -237.177 Base-Backbone interact. energy: 2.329 local terms energy: -234.087104 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -33.702 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: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -717.870235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.870235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.870235 (E_RNA) where: Base-Base interactions energy: -505.178 where: short stacking energy: -218.999 Base-Backbone interact. energy: -0.079 local terms energy: -212.612781 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -62.949 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: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -627.984736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.984736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.984736 (E_RNA) where: Base-Base interactions energy: -433.681 where: short stacking energy: -191.738 Base-Backbone interact. energy: -0.494 local terms energy: -193.809602 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -593.452604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.452604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.452604 (E_RNA) where: Base-Base interactions energy: -391.491 where: short stacking energy: -186.971 Base-Backbone interact. energy: -1.194 local terms energy: -200.768034 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -578.975257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.975257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.975257 (E_RNA) where: Base-Base interactions energy: -382.304 where: short stacking energy: -168.974 Base-Backbone interact. energy: -1.048 local terms energy: -195.623492 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -549.140153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.140153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.140153 (E_RNA) where: Base-Base interactions energy: -364.792 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.209 local terms energy: -184.138840 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -395.751486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.751486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.751486 (E_RNA) where: Base-Base interactions energy: -254.496 where: short stacking energy: -119.386 Base-Backbone interact. energy: 1.798 local terms energy: -143.052936 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -371.851095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.851095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.851095 (E_RNA) where: Base-Base interactions energy: -222.623 where: short stacking energy: -136.199 Base-Backbone interact. energy: 0.975 local terms energy: -150.203632 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -24.896 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: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -229.156110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.156110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.156110 (E_RNA) where: Base-Base interactions energy: -110.905 where: short stacking energy: -81.314 Base-Backbone interact. energy: -1.624 local terms energy: -116.627298 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -787.376943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.376943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.376943 (E_RNA) where: Base-Base interactions energy: -544.276 where: short stacking energy: -232.622 Base-Backbone interact. energy: 0.856 local terms energy: -243.957344 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -59.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -778.821658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.821658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.821658 (E_RNA) where: Base-Base interactions energy: -529.262 where: short stacking energy: -257.066 Base-Backbone interact. energy: -0.514 local terms energy: -249.046202 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -78.251 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: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -722.645294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.645294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.645294 (E_RNA) where: Base-Base interactions energy: -501.612 where: short stacking energy: -208.582 Base-Backbone interact. energy: 1.386 local terms energy: -222.418915 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -52.181 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: 160 Temperature: 1.050000 Total energy: -632.951762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.951762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.951762 (E_RNA) where: Base-Base interactions energy: -421.442 where: short stacking energy: -201.890 Base-Backbone interact. energy: -2.112 local terms energy: -209.398010 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -55.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -625.241013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.241013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.241013 (E_RNA) where: Base-Base interactions energy: -412.918 where: short stacking energy: -196.462 Base-Backbone interact. energy: -0.769 local terms energy: -211.553888 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -53.341 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: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -567.497264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.497264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.497264 (E_RNA) where: Base-Base interactions energy: -360.581 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.692 local terms energy: -206.223946 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -41.014 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: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -519.291166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.291166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.291166 (E_RNA) where: Base-Base interactions energy: -330.257 where: short stacking energy: -156.094 Base-Backbone interact. energy: -1.392 local terms energy: -187.642706 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -389.835622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.835622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.835622 (E_RNA) where: Base-Base interactions energy: -209.384 where: short stacking energy: -116.281 Base-Backbone interact. energy: -0.780 local terms energy: -179.670821 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -21.716 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: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -341.137008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.137008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.137008 (E_RNA) where: Base-Base interactions energy: -188.972 where: short stacking energy: -104.746 Base-Backbone interact. energy: -0.925 local terms energy: -151.239475 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -10.343 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: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -195.405897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.405897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.405897 (E_RNA) where: Base-Base interactions energy: -84.978 where: short stacking energy: -69.568 Base-Backbone interact. energy: 0.282 local terms energy: -110.710428 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: 0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -799.957108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.957108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.957108 (E_RNA) where: Base-Base interactions energy: -557.498 where: short stacking energy: -244.148 Base-Backbone interact. energy: -0.586 local terms energy: -241.872815 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -61.046 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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -748.246976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.246976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.246976 (E_RNA) where: Base-Base interactions energy: -523.794 where: short stacking energy: -224.286 Base-Backbone interact. energy: -1.241 local terms energy: -223.211258 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -756.514968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.514968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.514968 (E_RNA) where: Base-Base interactions energy: -527.378 where: short stacking energy: -239.956 Base-Backbone interact. energy: -0.008 local terms energy: -229.129494 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -68.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -628.599453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.599453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.599453 (E_RNA) where: Base-Base interactions energy: -405.915 where: short stacking energy: -191.147 Base-Backbone interact. energy: -0.381 local terms energy: -222.303854 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -605.812729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.812729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.812729 (E_RNA) where: Base-Base interactions energy: -410.872 where: short stacking energy: -177.661 Base-Backbone interact. energy: 2.574 local terms energy: -197.514954 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -530.065029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.065029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.065029 (E_RNA) where: Base-Base interactions energy: -356.786 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.681 local terms energy: -172.598325 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -553.613237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.613237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.613237 (E_RNA) where: Base-Base interactions energy: -366.194 where: short stacking energy: -182.185 Base-Backbone interact. energy: -0.716 local terms energy: -186.703824 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -381.999565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.999565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.999565 (E_RNA) where: Base-Base interactions energy: -227.699 where: short stacking energy: -121.856 Base-Backbone interact. energy: 2.844 local terms energy: -157.144528 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -366.037502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.037502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.037502 (E_RNA) where: Base-Base interactions energy: -218.065 where: short stacking energy: -104.570 Base-Backbone interact. energy: -0.515 local terms energy: -147.456626 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -9.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -191.620608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.620608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.620608 (E_RNA) where: Base-Base interactions energy: -66.578 where: short stacking energy: -58.166 Base-Backbone interact. energy: 0.393 local terms energy: -125.435481 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: 8.060 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: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -800.561788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.561788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.561788 (E_RNA) where: Base-Base interactions energy: -555.261 where: short stacking energy: -248.634 Base-Backbone interact. energy: -0.481 local terms energy: -244.820241 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -69.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -759.065129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.065129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.065129 (E_RNA) where: Base-Base interactions energy: -512.691 where: short stacking energy: -219.045 Base-Backbone interact. energy: -1.241 local terms energy: -245.133249 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -64.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -763.576322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.576322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.576322 (E_RNA) where: Base-Base interactions energy: -524.887 where: short stacking energy: -252.886 Base-Backbone interact. energy: -1.095 local terms energy: -237.593879 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -71.822 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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -641.073312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.073312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.073312 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -206.858 Base-Backbone interact. energy: -0.042 local terms energy: -221.323277 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -54.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -611.039174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.039174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.039174 (E_RNA) where: Base-Base interactions energy: -418.372 where: short stacking energy: -185.938 Base-Backbone interact. energy: -1.194 local terms energy: -191.472566 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -532.133191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.133191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.133191 (E_RNA) where: Base-Base interactions energy: -341.938 where: short stacking energy: -174.308 Base-Backbone interact. energy: 0.095 local terms energy: -190.289933 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -44.460 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: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -514.465419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.465419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.465419 (E_RNA) where: Base-Base interactions energy: -348.573 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.722 local terms energy: -165.170077 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -440.788625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.788625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.788625 (E_RNA) where: Base-Base interactions energy: -268.930 where: short stacking energy: -137.016 Base-Backbone interact. energy: -0.629 local terms energy: -171.230124 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -381.380449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.380449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.380449 (E_RNA) where: Base-Base interactions energy: -221.471 where: short stacking energy: -129.512 Base-Backbone interact. energy: 2.436 local terms energy: -162.345661 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -219.832050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.832050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.832050 (E_RNA) where: Base-Base interactions energy: -95.850 where: short stacking energy: -69.089 Base-Backbone interact. energy: -1.609 local terms energy: -122.372603 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -2.085 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: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -801.476716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.476716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.476716 (E_RNA) where: Base-Base interactions energy: -556.265 where: short stacking energy: -242.948 Base-Backbone interact. energy: 1.531 local terms energy: -246.743276 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -60.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -746.949064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.949064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.949064 (E_RNA) where: Base-Base interactions energy: -517.020 where: short stacking energy: -209.055 Base-Backbone interact. energy: 0.089 local terms energy: -230.018119 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -58.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -761.618623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.618623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.618623 (E_RNA) where: Base-Base interactions energy: -521.451 where: short stacking energy: -238.236 Base-Backbone interact. energy: 0.253 local terms energy: -240.421281 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -69.687 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: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -638.638721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.638721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.638721 (E_RNA) where: Base-Base interactions energy: -427.214 where: short stacking energy: -192.733 Base-Backbone interact. energy: -0.496 local terms energy: -210.928490 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -55.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -600.332670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.332670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.332670 (E_RNA) where: Base-Base interactions energy: -402.114 where: short stacking energy: -180.315 Base-Backbone interact. energy: 0.526 local terms energy: -198.745050 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -561.106866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.106866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.106866 (E_RNA) where: Base-Base interactions energy: -359.332 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.244 local terms energy: -201.530706 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -42.997 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: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -532.084847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.084847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.084847 (E_RNA) where: Base-Base interactions energy: -345.761 where: short stacking energy: -170.184 Base-Backbone interact. energy: 0.165 local terms energy: -186.488648 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -410.299106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.299106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.299106 (E_RNA) where: Base-Base interactions energy: -235.605 where: short stacking energy: -141.241 Base-Backbone interact. energy: -0.910 local terms energy: -173.784461 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -23.731 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: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -422.700611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.700611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.700611 (E_RNA) where: Base-Base interactions energy: -257.210 where: short stacking energy: -113.351 Base-Backbone interact. energy: -1.022 local terms energy: -164.468948 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -25.319 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: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -217.307081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.307081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.307081 (E_RNA) where: Base-Base interactions energy: -110.911 where: short stacking energy: -56.650 Base-Backbone interact. energy: -0.961 local terms energy: -105.434701 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: 9.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -803.446751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.446751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.446751 (E_RNA) where: Base-Base interactions energy: -564.750 where: short stacking energy: -246.992 Base-Backbone interact. energy: 0.497 local terms energy: -239.193118 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -68.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -740.834250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.834250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.834250 (E_RNA) where: Base-Base interactions energy: -531.182 where: short stacking energy: -228.476 Base-Backbone interact. energy: -1.058 local terms energy: -208.593476 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -779.830266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.830266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.830266 (E_RNA) where: Base-Base interactions energy: -531.084 where: short stacking energy: -254.080 Base-Backbone interact. energy: 0.144 local terms energy: -248.890266 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -78.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -631.790052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.790052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.790052 (E_RNA) where: Base-Base interactions energy: -423.980 where: short stacking energy: -204.235 Base-Backbone interact. energy: 1.751 local terms energy: -209.561576 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -55.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -603.193457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.193457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.193457 (E_RNA) where: Base-Base interactions energy: -400.641 where: short stacking energy: -181.765 Base-Backbone interact. energy: -0.840 local terms energy: -201.712404 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -45.614 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: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -577.963082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.963082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.963082 (E_RNA) where: Base-Base interactions energy: -397.276 where: short stacking energy: -182.574 Base-Backbone interact. energy: 0.047 local terms energy: -180.734444 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -43.982 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: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -522.729989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.729989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.729989 (E_RNA) where: Base-Base interactions energy: -328.909 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.146 local terms energy: -193.674391 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -43.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -407.968732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.968732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.968732 (E_RNA) where: Base-Base interactions energy: -260.656 where: short stacking energy: -130.367 Base-Backbone interact. energy: -1.735 local terms energy: -145.578439 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -25.114 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: 164 Temperature: 1.300000 Total energy: -398.128715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.128715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.128715 (E_RNA) where: Base-Base interactions energy: -256.844 where: short stacking energy: -118.192 Base-Backbone interact. energy: -0.308 local terms energy: -140.976638 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -219.092498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.092498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.092498 (E_RNA) where: Base-Base interactions energy: -93.297 where: short stacking energy: -80.529 Base-Backbone interact. energy: 3.882 local terms energy: -129.677199 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -801.865052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.865052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.865052 (E_RNA) where: Base-Base interactions energy: -553.590 where: short stacking energy: -244.134 Base-Backbone interact. energy: -0.137 local terms energy: -248.138188 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -68.955 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: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -782.826558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.826558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.826558 (E_RNA) where: Base-Base interactions energy: -525.854 where: short stacking energy: -245.457 Base-Backbone interact. energy: -0.399 local terms energy: -256.573369 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -77.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -735.506550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.506550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.506550 (E_RNA) where: Base-Base interactions energy: -509.211 where: short stacking energy: -218.921 Base-Backbone interact. energy: -0.466 local terms energy: -225.829284 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -608.611598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.611598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.611598 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -186.299 Base-Backbone interact. energy: -2.231 local terms energy: -196.711145 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -621.238257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.238257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.238257 (E_RNA) where: Base-Base interactions energy: -409.541 where: short stacking energy: -186.499 Base-Backbone interact. energy: -0.497 local terms energy: -211.200952 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -630.083256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.083256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.083256 (E_RNA) where: Base-Base interactions energy: -447.353 where: short stacking energy: -191.021 Base-Backbone interact. energy: -0.245 local terms energy: -182.484510 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -522.607290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.607290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.607290 (E_RNA) where: Base-Base interactions energy: -342.557 where: short stacking energy: -159.014 Base-Backbone interact. energy: -2.075 local terms energy: -177.974471 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -446.537290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.537290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.537290 (E_RNA) where: Base-Base interactions energy: -285.000 where: short stacking energy: -125.912 Base-Backbone interact. energy: 2.095 local terms energy: -163.632684 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -20.261 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -408.686469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.686469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.686469 (E_RNA) where: Base-Base interactions energy: -243.490 where: short stacking energy: -125.464 Base-Backbone interact. energy: -1.489 local terms energy: -163.708322 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -212.381916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.381916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.381916 (E_RNA) where: Base-Base interactions energy: -80.302 where: short stacking energy: -67.223 Base-Backbone interact. energy: -1.267 local terms energy: -130.813488 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: 4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -821.692015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.692015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.692015 (E_RNA) where: Base-Base interactions energy: -580.247 where: short stacking energy: -255.959 Base-Backbone interact. energy: -0.420 local terms energy: -241.024853 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -66.694 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -794.349754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.349754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.349754 (E_RNA) where: Base-Base interactions energy: -532.291 where: short stacking energy: -251.978 Base-Backbone interact. energy: -0.574 local terms energy: -261.484681 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -81.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -753.402510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.402510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.402510 (E_RNA) where: Base-Base interactions energy: -518.872 where: short stacking energy: -222.678 Base-Backbone interact. energy: 1.104 local terms energy: -235.635111 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -628.968650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.968650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.968650 (E_RNA) where: Base-Base interactions energy: -424.397 where: short stacking energy: -175.100 Base-Backbone interact. energy: -0.929 local terms energy: -203.642965 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -24.812 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: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -680.104772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.104772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.104772 (E_RNA) where: Base-Base interactions energy: -456.321 where: short stacking energy: -206.043 Base-Backbone interact. energy: -0.496 local terms energy: -223.287882 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -56.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -598.546968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.546968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.546968 (E_RNA) where: Base-Base interactions energy: -397.617 where: short stacking energy: -187.778 Base-Backbone interact. energy: 0.165 local terms energy: -201.095188 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -531.075073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.075073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.075073 (E_RNA) where: Base-Base interactions energy: -347.338 where: short stacking energy: -159.854 Base-Backbone interact. energy: 0.009 local terms energy: -183.746016 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -497.086200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.086200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.086200 (E_RNA) where: Base-Base interactions energy: -328.159 where: short stacking energy: -132.900 Base-Backbone interact. energy: -0.765 local terms energy: -168.162022 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -24.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -371.469058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.469058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.469058 (E_RNA) where: Base-Base interactions energy: -195.143 where: short stacking energy: -103.199 Base-Backbone interact. energy: -1.044 local terms energy: -175.282679 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -253.086491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.086491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.086491 (E_RNA) where: Base-Base interactions energy: -97.973 where: short stacking energy: -78.961 Base-Backbone interact. energy: -1.091 local terms energy: -154.022295 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -15.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -801.561279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.561279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.561279 (E_RNA) where: Base-Base interactions energy: -574.142 where: short stacking energy: -248.684 Base-Backbone interact. energy: -0.859 local terms energy: -226.560343 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -65.487 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: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -755.680057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.680057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.680057 (E_RNA) where: Base-Base interactions energy: -525.900 where: short stacking energy: -219.401 Base-Backbone interact. energy: -0.498 local terms energy: -229.282017 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -64.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -767.701054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.701054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.701054 (E_RNA) where: Base-Base interactions energy: -525.787 where: short stacking energy: -231.748 Base-Backbone interact. energy: 0.044 local terms energy: -241.958340 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -48.850 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -71.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -680.434869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.434869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.434869 (E_RNA) where: Base-Base interactions energy: -462.423 where: short stacking energy: -198.010 Base-Backbone interact. energy: -1.219 local terms energy: -216.792823 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -605.949195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.949195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.949195 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -178.649 Base-Backbone interact. energy: 0.067 local terms energy: -200.380990 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -41.023 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: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -618.870248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.870248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.870248 (E_RNA) where: Base-Base interactions energy: -403.952 where: short stacking energy: -181.911 Base-Backbone interact. energy: 0.625 local terms energy: -215.543800 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -524.364290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.364290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.364290 (E_RNA) where: Base-Base interactions energy: -346.438 where: short stacking energy: -165.794 Base-Backbone interact. energy: 0.280 local terms energy: -178.205874 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -522.155500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.155500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.155500 (E_RNA) where: Base-Base interactions energy: -350.168 where: short stacking energy: -158.902 Base-Backbone interact. energy: 4.739 local terms energy: -176.727059 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -369.890738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.890738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.890738 (E_RNA) where: Base-Base interactions energy: -219.929 where: short stacking energy: -108.060 Base-Backbone interact. energy: -1.234 local terms energy: -148.727988 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -23.952 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: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -210.645210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.645210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.645210 (E_RNA) where: Base-Base interactions energy: -84.243 where: short stacking energy: -36.392 Base-Backbone interact. energy: -1.695 local terms energy: -124.707594 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: 13.152 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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -783.728197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.728197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.728197 (E_RNA) where: Base-Base interactions energy: -551.893 where: short stacking energy: -234.131 Base-Backbone interact. energy: -0.880 local terms energy: -230.955125 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -64.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -806.383851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.383851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.383851 (E_RNA) where: Base-Base interactions energy: -571.884 where: short stacking energy: -258.908 Base-Backbone interact. energy: -0.862 local terms energy: -233.638263 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -66.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -773.585784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.585784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.585784 (E_RNA) where: Base-Base interactions energy: -521.365 where: short stacking energy: -231.300 Base-Backbone interact. energy: -0.464 local terms energy: -251.756890 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -74.005 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: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -664.257929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.257929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.257929 (E_RNA) where: Base-Base interactions energy: -451.857 where: short stacking energy: -204.753 Base-Backbone interact. energy: 1.300 local terms energy: -213.700029 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -52.088 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: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -638.503517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.503517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.503517 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -199.455 Base-Backbone interact. energy: -0.692 local terms energy: -211.032015 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -57.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -586.694141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.694141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.694141 (E_RNA) where: Base-Base interactions energy: -388.797 where: short stacking energy: -168.548 Base-Backbone interact. energy: -2.288 local terms energy: -195.608900 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -42.708 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -506.771522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.771522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.771522 (E_RNA) where: Base-Base interactions energy: -348.451 where: short stacking energy: -152.270 Base-Backbone interact. energy: -1.424 local terms energy: -156.896187 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -488.085721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.085721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.085721 (E_RNA) where: Base-Base interactions energy: -319.743 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.292 local terms energy: -168.050753 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -327.654921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.654921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.654921 (E_RNA) where: Base-Base interactions energy: -187.890 where: short stacking energy: -97.070 Base-Backbone interact. energy: 0.219 local terms energy: -139.984094 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -204.181203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.181203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.181203 (E_RNA) where: Base-Base interactions energy: -82.000 where: short stacking energy: -62.432 Base-Backbone interact. energy: 0.741 local terms energy: -122.922372 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: 4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -770.213815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.213815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.213815 (E_RNA) where: Base-Base interactions energy: -523.214 where: short stacking energy: -216.905 Base-Backbone interact. energy: -0.574 local terms energy: -246.425816 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -55.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -810.584897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.584897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.584897 (E_RNA) where: Base-Base interactions energy: -567.024 where: short stacking energy: -261.026 Base-Backbone interact. energy: -1.127 local terms energy: -242.434230 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -69.008 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -782.230969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.230969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.230969 (E_RNA) where: Base-Base interactions energy: -537.683 where: short stacking energy: -253.991 Base-Backbone interact. energy: -0.623 local terms energy: -243.925062 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -75.271 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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -688.530102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.530102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.530102 (E_RNA) where: Base-Base interactions energy: -461.252 where: short stacking energy: -213.916 Base-Backbone interact. energy: -0.409 local terms energy: -226.868322 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -61.097 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: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -641.015872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.015872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.015872 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -207.791 Base-Backbone interact. energy: -0.219 local terms energy: -212.251382 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -55.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -574.542204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.542204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.542204 (E_RNA) where: Base-Base interactions energy: -370.061 where: short stacking energy: -161.096 Base-Backbone interact. energy: -1.196 local terms energy: -203.285489 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -37.859 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: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -528.515106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.515106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.515106 (E_RNA) where: Base-Base interactions energy: -356.724 where: short stacking energy: -158.197 Base-Backbone interact. energy: 0.632 local terms energy: -172.423086 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -32.289 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: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -431.272478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.272478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.272478 (E_RNA) where: Base-Base interactions energy: -255.003 where: short stacking energy: -133.919 Base-Backbone interact. energy: -1.646 local terms energy: -174.624140 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -25.357 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -321.061592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.061592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.061592 (E_RNA) where: Base-Base interactions energy: -186.424 where: short stacking energy: -79.699 Base-Backbone interact. energy: -0.046 local terms energy: -134.591846 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: 4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -227.279484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.279484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.279484 (E_RNA) where: Base-Base interactions energy: -90.708 where: short stacking energy: -62.982 Base-Backbone interact. energy: 0.650 local terms energy: -137.221866 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: 6.935 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: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -809.472739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.472739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.472739 (E_RNA) where: Base-Base interactions energy: -576.709 where: short stacking energy: -258.706 Base-Backbone interact. energy: -0.814 local terms energy: -231.949173 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -26.535 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: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -763.040641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.040641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.040641 (E_RNA) where: Base-Base interactions energy: -543.281 where: short stacking energy: -239.615 Base-Backbone interact. energy: 1.142 local terms energy: -220.902333 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -62.747 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -751.417759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.417759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.417759 (E_RNA) where: Base-Base interactions energy: -526.941 where: short stacking energy: -229.606 Base-Backbone interact. energy: -1.586 local terms energy: -222.891125 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -67.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -680.911888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.911888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.911888 (E_RNA) where: Base-Base interactions energy: -460.406 where: short stacking energy: -210.841 Base-Backbone interact. energy: -0.219 local terms energy: -220.287540 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -45.026 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -627.156673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.156673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.156673 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -211.086 Base-Backbone interact. energy: -0.774 local terms energy: -206.687590 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -57.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -572.023941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.023941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.023941 (E_RNA) where: Base-Base interactions energy: -380.021 where: short stacking energy: -166.537 Base-Backbone interact. energy: 0.683 local terms energy: -192.685503 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -39.088 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: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -508.759153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.759153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.759153 (E_RNA) where: Base-Base interactions energy: -347.788 where: short stacking energy: -163.508 Base-Backbone interact. energy: -1.264 local terms energy: -159.706690 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -396.902132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.902132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.902132 (E_RNA) where: Base-Base interactions energy: -226.722 where: short stacking energy: -126.715 Base-Backbone interact. energy: 0.808 local terms energy: -170.988451 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -343.315928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.315928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.315928 (E_RNA) where: Base-Base interactions energy: -192.503 where: short stacking energy: -91.695 Base-Backbone interact. energy: -0.353 local terms energy: -150.460276 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -9.658 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: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -268.423902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.423902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.423902 (E_RNA) where: Base-Base interactions energy: -136.675 where: short stacking energy: -74.268 Base-Backbone interact. energy: 1.978 local terms energy: -133.726839 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: 0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -804.439807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.439807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.439807 (E_RNA) where: Base-Base interactions energy: -546.850 where: short stacking energy: -251.749 Base-Backbone interact. energy: -0.860 local terms energy: -256.730322 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -35.766 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: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -785.612596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.612596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.612596 (E_RNA) where: Base-Base interactions energy: -529.350 where: short stacking energy: -254.709 Base-Backbone interact. energy: -0.593 local terms energy: -255.669606 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -78.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -743.089505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.089505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.089505 (E_RNA) where: Base-Base interactions energy: -520.419 where: short stacking energy: -220.922 Base-Backbone interact. energy: -0.245 local terms energy: -222.425675 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -656.403102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.403102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.403102 (E_RNA) where: Base-Base interactions energy: -433.180 where: short stacking energy: -190.657 Base-Backbone interact. energy: -1.433 local terms energy: -221.789808 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -52.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -639.126506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.126506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.126506 (E_RNA) where: Base-Base interactions energy: -417.447 where: short stacking energy: -204.053 Base-Backbone interact. energy: -0.434 local terms energy: -221.245242 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -600.391577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.391577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.391577 (E_RNA) where: Base-Base interactions energy: -406.140 where: short stacking energy: -182.251 Base-Backbone interact. energy: -1.102 local terms energy: -193.150255 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -32.049 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: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -571.053404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.053404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.053404 (E_RNA) where: Base-Base interactions energy: -377.441 where: short stacking energy: -175.433 Base-Backbone interact. energy: -0.441 local terms energy: -193.171287 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -45.099 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: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -392.614982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.614982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.614982 (E_RNA) where: Base-Base interactions energy: -219.625 where: short stacking energy: -120.858 Base-Backbone interact. energy: -0.704 local terms energy: -172.286408 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -332.256665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.256665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.256665 (E_RNA) where: Base-Base interactions energy: -176.531 where: short stacking energy: -98.849 Base-Backbone interact. energy: -1.710 local terms energy: -154.014804 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -9.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -273.937528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.937528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.937528 (E_RNA) where: Base-Base interactions energy: -129.115 where: short stacking energy: -84.424 Base-Backbone interact. energy: -1.473 local terms energy: -143.349883 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -12.212 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: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -813.189475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.189475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.189475 (E_RNA) where: Base-Base interactions energy: -555.782 where: short stacking energy: -256.604 Base-Backbone interact. energy: -0.734 local terms energy: -256.673537 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -37.667 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: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -774.933374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.933374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.933374 (E_RNA) where: Base-Base interactions energy: -520.421 where: short stacking energy: -257.077 Base-Backbone interact. energy: 0.844 local terms energy: -255.356927 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -72.253 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: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -744.277926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.277926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.277926 (E_RNA) where: Base-Base interactions energy: -517.701 where: short stacking energy: -206.696 Base-Backbone interact. energy: 0.933 local terms energy: -227.510029 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -59.179 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: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -678.574313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.574313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.574313 (E_RNA) where: Base-Base interactions energy: -466.355 where: short stacking energy: -201.852 Base-Backbone interact. energy: -1.050 local terms energy: -211.169865 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -631.802329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.802329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.802329 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -196.355 Base-Backbone interact. energy: -0.903 local terms energy: -197.484033 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -583.116348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.116348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116348 (E_RNA) where: Base-Base interactions energy: -383.009 where: short stacking energy: -163.225 Base-Backbone interact. energy: -1.306 local terms energy: -198.801164 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -37.990 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: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -581.272357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.272357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.272357 (E_RNA) where: Base-Base interactions energy: -393.453 where: short stacking energy: -166.750 Base-Backbone interact. energy: -1.061 local terms energy: -186.758278 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -362.414854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.414854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.414854 (E_RNA) where: Base-Base interactions energy: -213.201 where: short stacking energy: -105.621 Base-Backbone interact. energy: 0.818 local terms energy: -150.031149 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -322.983455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.983455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.983455 (E_RNA) where: Base-Base interactions energy: -192.046 where: short stacking energy: -98.582 Base-Backbone interact. energy: 0.164 local terms energy: -131.100908 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -5.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -249.807153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.807153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.807153 (E_RNA) where: Base-Base interactions energy: -114.993 where: short stacking energy: -77.327 Base-Backbone interact. energy: 1.280 local terms energy: -136.094966 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: 2.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -815.075644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.075644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.075644 (E_RNA) where: Base-Base interactions energy: -564.698 where: short stacking energy: -251.421 Base-Backbone interact. energy: 1.660 local terms energy: -252.037730 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -66.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -780.105065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.105065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.105065 (E_RNA) where: Base-Base interactions energy: -527.629 where: short stacking energy: -235.949 Base-Backbone interact. energy: -0.450 local terms energy: -252.025635 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -76.432 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: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -726.438191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.438191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.438191 (E_RNA) where: Base-Base interactions energy: -503.128 where: short stacking energy: -206.252 Base-Backbone interact. energy: -0.292 local terms energy: -223.018180 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -55.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -680.181905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.181905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.181905 (E_RNA) where: Base-Base interactions energy: -476.243 where: short stacking energy: -210.752 Base-Backbone interact. energy: 1.274 local terms energy: -205.213390 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -604.941869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.941869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.941869 (E_RNA) where: Base-Base interactions energy: -409.514 where: short stacking energy: -178.709 Base-Backbone interact. energy: 0.186 local terms energy: -195.614202 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -42.219 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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -568.529735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.529735 (E_RNA) where: Base-Base interactions energy: -390.939 where: short stacking energy: -167.057 Base-Backbone interact. energy: 2.245 local terms energy: -179.835652 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -31.315 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -569.661416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.661416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.661416 (E_RNA) where: Base-Base interactions energy: -392.107 where: short stacking energy: -161.785 Base-Backbone interact. energy: 5.135 local terms energy: -182.688663 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -401.716986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.716986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.716986 (E_RNA) where: Base-Base interactions energy: -240.285 where: short stacking energy: -121.334 Base-Backbone interact. energy: -1.211 local terms energy: -160.220355 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -20.455 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: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -329.515723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.515723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.515723 (E_RNA) where: Base-Base interactions energy: -189.135 where: short stacking energy: -110.117 Base-Backbone interact. energy: 1.872 local terms energy: -142.252577 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -204.740929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.740929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.740929 (E_RNA) where: Base-Base interactions energy: -92.454 where: short stacking energy: -79.829 Base-Backbone interact. energy: 0.986 local terms energy: -113.272964 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -791.287776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.287776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.287776 (E_RNA) where: Base-Base interactions energy: -543.685 where: short stacking energy: -257.572 Base-Backbone interact. energy: -0.811 local terms energy: -246.791373 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -81.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -801.581507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.581507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.581507 (E_RNA) where: Base-Base interactions energy: -563.535 where: short stacking energy: -255.020 Base-Backbone interact. energy: 0.099 local terms energy: -238.145171 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -68.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -736.321282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.321282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.321282 (E_RNA) where: Base-Base interactions energy: -508.173 where: short stacking energy: -218.236 Base-Backbone interact. energy: -1.466 local terms energy: -226.682508 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -33.340 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: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -698.550912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.550912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.550912 (E_RNA) where: Base-Base interactions energy: -476.318 where: short stacking energy: -219.487 Base-Backbone interact. energy: -0.610 local terms energy: -221.622802 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -65.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -618.977149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.977149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.977149 (E_RNA) where: Base-Base interactions energy: -413.520 where: short stacking energy: -196.948 Base-Backbone interact. energy: 0.625 local terms energy: -206.082527 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -576.748666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.748666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.748666 (E_RNA) where: Base-Base interactions energy: -372.403 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.660 local terms energy: -203.685843 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -599.912504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.912504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.912504 (E_RNA) where: Base-Base interactions energy: -418.566 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.601 local terms energy: -180.746199 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -393.343138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.343138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.343138 (E_RNA) where: Base-Base interactions energy: -233.471 where: short stacking energy: -133.466 Base-Backbone interact. energy: -0.084 local terms energy: -159.788215 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -362.084506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.084506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.084506 (E_RNA) where: Base-Base interactions energy: -221.436 where: short stacking energy: -117.951 Base-Backbone interact. energy: -1.659 local terms energy: -138.989726 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -214.566096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.566096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.566096 (E_RNA) where: Base-Base interactions energy: -97.912 where: short stacking energy: -88.862 Base-Backbone interact. energy: -0.257 local terms energy: -116.397805 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -775.722294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.722294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.722294 (E_RNA) where: Base-Base interactions energy: -523.862 where: short stacking energy: -250.424 Base-Backbone interact. energy: 0.995 local terms energy: -252.855297 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -74.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -791.503788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.503788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.503788 (E_RNA) where: Base-Base interactions energy: -555.656 where: short stacking energy: -246.920 Base-Backbone interact. energy: -0.539 local terms energy: -235.308327 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -63.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -738.156591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.156591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.156591 (E_RNA) where: Base-Base interactions energy: -501.853 where: short stacking energy: -233.964 Base-Backbone interact. energy: -1.969 local terms energy: -234.334779 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -59.574 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -706.146070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.146070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.146070 (E_RNA) where: Base-Base interactions energy: -475.728 where: short stacking energy: -221.453 Base-Backbone interact. energy: -0.762 local terms energy: -229.656148 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -28.917 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: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -621.978550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.978550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.978550 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -195.773 Base-Backbone interact. energy: -0.270 local terms energy: -200.493382 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -54.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -642.220938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.220938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.220938 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -176.412 Base-Backbone interact. energy: -0.040 local terms energy: -201.304020 where: bonds (distance) C4'-P energy: -52.056 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -39.411 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: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -546.379202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.379202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.379202 (E_RNA) where: Base-Base interactions energy: -364.143 where: short stacking energy: -163.774 Base-Backbone interact. energy: 1.324 local terms energy: -183.560316 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -43.359 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: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -439.514431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.514431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.514431 (E_RNA) where: Base-Base interactions energy: -279.006 where: short stacking energy: -137.708 Base-Backbone interact. energy: -0.436 local terms energy: -160.072484 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -349.698565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.698565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.698565 (E_RNA) where: Base-Base interactions energy: -188.155 where: short stacking energy: -108.047 Base-Backbone interact. energy: 0.027 local terms energy: -161.570994 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -16.064 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: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -231.373743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.373743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.373743 (E_RNA) where: Base-Base interactions energy: -99.121 where: short stacking energy: -53.768 Base-Backbone interact. energy: 0.713 local terms energy: -132.965720 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -15.773 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: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -798.802731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.802731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.802731 (E_RNA) where: Base-Base interactions energy: -561.559 where: short stacking energy: -245.933 Base-Backbone interact. energy: 0.700 local terms energy: -237.944359 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -61.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -770.301793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.301793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.301793 (E_RNA) where: Base-Base interactions energy: -535.447 where: short stacking energy: -237.508 Base-Backbone interact. energy: -2.169 local terms energy: -232.685089 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -71.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -708.928324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.928324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.928324 (E_RNA) where: Base-Base interactions energy: -502.739 where: short stacking energy: -208.182 Base-Backbone interact. energy: -1.446 local terms energy: -204.742402 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -726.381596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.381596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.381596 (E_RNA) where: Base-Base interactions energy: -492.851 where: short stacking energy: -228.067 Base-Backbone interact. energy: -0.593 local terms energy: -232.938135 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -59.985 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -658.964635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.964635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.964635 (E_RNA) where: Base-Base interactions energy: -455.156 where: short stacking energy: -199.201 Base-Backbone interact. energy: -1.312 local terms energy: -202.496654 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -601.703278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.703278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.703278 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -180.606 Base-Backbone interact. energy: 1.863 local terms energy: -191.341261 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -34.172 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: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -538.030729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.030729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.030729 (E_RNA) where: Base-Base interactions energy: -355.486 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.127 local terms energy: -182.418662 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -423.007892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.007892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.007892 (E_RNA) where: Base-Base interactions energy: -264.244 where: short stacking energy: -140.909 Base-Backbone interact. energy: 0.037 local terms energy: -158.800482 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -35.907 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: 176 Temperature: 1.300000 Total energy: -352.871846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.871846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.871846 (E_RNA) where: Base-Base interactions energy: -203.051 where: short stacking energy: -98.156 Base-Backbone interact. energy: -0.353 local terms energy: -149.467149 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -197.314386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.314386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.314386 (E_RNA) where: Base-Base interactions energy: -69.297 where: short stacking energy: -50.300 Base-Backbone interact. energy: -1.476 local terms energy: -126.541295 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: 4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -796.678952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.678952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.678952 (E_RNA) where: Base-Base interactions energy: -561.092 where: short stacking energy: -254.656 Base-Backbone interact. energy: -0.458 local terms energy: -235.128884 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -58.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -783.366002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.366002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.366002 (E_RNA) where: Base-Base interactions energy: -523.658 where: short stacking energy: -254.086 Base-Backbone interact. energy: -0.874 local terms energy: -258.834034 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -77.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -749.600439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.600439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.600439 (E_RNA) where: Base-Base interactions energy: -512.667 where: short stacking energy: -209.413 Base-Backbone interact. energy: -0.432 local terms energy: -236.501243 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -59.938 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: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -703.904759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.904759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.904759 (E_RNA) where: Base-Base interactions energy: -481.020 where: short stacking energy: -211.572 Base-Backbone interact. energy: -0.169 local terms energy: -222.716102 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -34.856 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: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -653.004497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.004497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.004497 (E_RNA) where: Base-Base interactions energy: -455.695 where: short stacking energy: -197.342 Base-Backbone interact. energy: -1.172 local terms energy: -196.137792 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -46.723 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -607.888899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.888899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.888899 (E_RNA) where: Base-Base interactions energy: -400.208 where: short stacking energy: -186.970 Base-Backbone interact. energy: -0.968 local terms energy: -206.712430 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -570.837347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.837347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837347 (E_RNA) where: Base-Base interactions energy: -382.245 where: short stacking energy: -179.095 Base-Backbone interact. energy: 1.299 local terms energy: -189.891804 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -411.670509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.670509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.670509 (E_RNA) where: Base-Base interactions energy: -236.156 where: short stacking energy: -117.824 Base-Backbone interact. energy: 1.594 local terms energy: -177.108179 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -400.023643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.023643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.023643 (E_RNA) where: Base-Base interactions energy: -243.321 where: short stacking energy: -120.500 Base-Backbone interact. energy: -1.080 local terms energy: -155.622378 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -199.040746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.040746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.040746 (E_RNA) where: Base-Base interactions energy: -77.525 where: short stacking energy: -49.740 Base-Backbone interact. energy: 0.057 local terms energy: -121.572362 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: 5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -795.169454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.169454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.169454 (E_RNA) where: Base-Base interactions energy: -569.922 where: short stacking energy: -249.516 Base-Backbone interact. energy: -0.235 local terms energy: -225.012985 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -58.970 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: 178 Temperature: 0.950000 Total energy: -761.049088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.049088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.049088 (E_RNA) where: Base-Base interactions energy: -512.468 where: short stacking energy: -251.008 Base-Backbone interact. energy: -1.084 local terms energy: -247.497358 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -73.352 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: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -751.305716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.305716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.305716 (E_RNA) where: Base-Base interactions energy: -524.065 where: short stacking energy: -230.873 Base-Backbone interact. energy: 0.068 local terms energy: -227.308318 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -675.633509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.633509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.633509 (E_RNA) where: Base-Base interactions energy: -467.314 where: short stacking energy: -225.073 Base-Backbone interact. energy: -0.724 local terms energy: -207.595740 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -37.138 flat angles P-C4'-P energy: -31.233 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: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -683.806817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.806817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.806817 (E_RNA) where: Base-Base interactions energy: -491.347 where: short stacking energy: -201.757 Base-Backbone interact. energy: -3.384 local terms energy: -189.075524 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -49.679 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: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -592.392027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.392027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.392027 (E_RNA) where: Base-Base interactions energy: -388.400 where: short stacking energy: -179.648 Base-Backbone interact. energy: 0.351 local terms energy: -204.342797 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -47.111 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: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -526.974810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.974810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.974810 (E_RNA) where: Base-Base interactions energy: -353.671 where: short stacking energy: -156.554 Base-Backbone interact. energy: 1.472 local terms energy: -174.776716 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -447.500711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.500711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.500711 (E_RNA) where: Base-Base interactions energy: -271.981 where: short stacking energy: -130.229 Base-Backbone interact. energy: -0.514 local terms energy: -175.005964 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -27.743 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: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -417.036262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.036262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.036262 (E_RNA) where: Base-Base interactions energy: -248.570 where: short stacking energy: -134.076 Base-Backbone interact. energy: 0.318 local terms energy: -168.783548 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -30.431 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: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -201.330449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.330449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.330449 (E_RNA) where: Base-Base interactions energy: -77.225 where: short stacking energy: -69.895 Base-Backbone interact. energy: -0.598 local terms energy: -123.507478 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: 3.437 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: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -783.980059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.980059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.980059 (E_RNA) where: Base-Base interactions energy: -546.530 where: short stacking energy: -242.397 Base-Backbone interact. energy: 0.121 local terms energy: -237.570651 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -45.654 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -767.543225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.543225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.543225 (E_RNA) where: Base-Base interactions energy: -533.493 where: short stacking energy: -245.561 Base-Backbone interact. energy: -0.546 local terms energy: -233.504275 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -70.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -757.183718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.183718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.183718 (E_RNA) where: Base-Base interactions energy: -533.593 where: short stacking energy: -237.996 Base-Backbone interact. energy: -0.075 local terms energy: -223.515678 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -69.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -677.426194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.426194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.426194 (E_RNA) where: Base-Base interactions energy: -469.095 where: short stacking energy: -202.678 Base-Backbone interact. energy: -0.323 local terms energy: -208.008356 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -44.880 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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -682.033741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.033741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.033741 (E_RNA) where: Base-Base interactions energy: -475.569 where: short stacking energy: -216.131 Base-Backbone interact. energy: 0.565 local terms energy: -207.029001 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -53.298 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: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -541.824655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.824655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.824655 (E_RNA) where: Base-Base interactions energy: -349.877 where: short stacking energy: -164.783 Base-Backbone interact. energy: -1.154 local terms energy: -190.793079 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -27.083 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: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -580.489079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.489079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.489079 (E_RNA) where: Base-Base interactions energy: -402.089 where: short stacking energy: -189.210 Base-Backbone interact. energy: -0.210 local terms energy: -178.189828 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -470.329805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.329805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.329805 (E_RNA) where: Base-Base interactions energy: -313.270 where: short stacking energy: -148.493 Base-Backbone interact. energy: -1.049 local terms energy: -156.011012 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -28.311 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: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -409.943281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.943281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.943281 (E_RNA) where: Base-Base interactions energy: -249.696 where: short stacking energy: -119.185 Base-Backbone interact. energy: 0.802 local terms energy: -161.049599 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -210.279823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.279823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.279823 (E_RNA) where: Base-Base interactions energy: -68.750 where: short stacking energy: -67.178 Base-Backbone interact. energy: -1.364 local terms energy: -140.165341 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -789.549839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.549839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.549839 (E_RNA) where: Base-Base interactions energy: -551.964 where: short stacking energy: -248.763 Base-Backbone interact. energy: 0.207 local terms energy: -237.792837 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -68.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -764.223843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.223843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.223843 (E_RNA) where: Base-Base interactions energy: -516.566 where: short stacking energy: -229.091 Base-Backbone interact. energy: -0.706 local terms energy: -246.951869 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -64.815 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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -750.927398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.927398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.927398 (E_RNA) where: Base-Base interactions energy: -507.611 where: short stacking energy: -257.523 Base-Backbone interact. energy: -0.177 local terms energy: -243.139680 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -74.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -700.622291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.622291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.622291 (E_RNA) where: Base-Base interactions energy: -483.030 where: short stacking energy: -200.807 Base-Backbone interact. energy: -1.249 local terms energy: -216.342591 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -53.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -654.918411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.918411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.918411 (E_RNA) where: Base-Base interactions energy: -453.642 where: short stacking energy: -198.678 Base-Backbone interact. energy: -0.326 local terms energy: -200.951150 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -580.323138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.323138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.323138 (E_RNA) where: Base-Base interactions energy: -378.305 where: short stacking energy: -163.534 Base-Backbone interact. energy: -1.793 local terms energy: -200.225267 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -42.251 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: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -562.279061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.279061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.279061 (E_RNA) where: Base-Base interactions energy: -371.476 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.079 local terms energy: -190.723725 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -519.833466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.833466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.833466 (E_RNA) where: Base-Base interactions energy: -347.168 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.527 local terms energy: -172.138696 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -29.057 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: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -421.554339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.554339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.554339 (E_RNA) where: Base-Base interactions energy: -267.842 where: short stacking energy: -119.280 Base-Backbone interact. energy: -1.316 local terms energy: -152.396714 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -224.623600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.623600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.623600 (E_RNA) where: Base-Base interactions energy: -97.935 where: short stacking energy: -71.283 Base-Backbone interact. energy: 3.753 local terms energy: -130.442094 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: 1.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -796.426593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.426593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.426593 (E_RNA) where: Base-Base interactions energy: -544.926 where: short stacking energy: -248.017 Base-Backbone interact. energy: -0.580 local terms energy: -250.920447 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -66.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -778.957353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.957353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.957353 (E_RNA) where: Base-Base interactions energy: -529.176 where: short stacking energy: -252.978 Base-Backbone interact. energy: 0.269 local terms energy: -250.050330 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -76.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -733.794674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.794674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.794674 (E_RNA) where: Base-Base interactions energy: -519.866 where: short stacking energy: -226.281 Base-Backbone interact. energy: -0.235 local terms energy: -213.694312 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -52.094 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: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -680.633706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.633706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.633706 (E_RNA) where: Base-Base interactions energy: -469.590 where: short stacking energy: -219.983 Base-Backbone interact. energy: -1.472 local terms energy: -209.571934 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -651.781469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.781469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.781469 (E_RNA) where: Base-Base interactions energy: -447.166 where: short stacking energy: -189.183 Base-Backbone interact. energy: -0.900 local terms energy: -203.714756 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -589.618003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.618003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.618003 (E_RNA) where: Base-Base interactions energy: -389.817 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.304 local terms energy: -199.497210 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -541.572546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.572546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.572546 (E_RNA) where: Base-Base interactions energy: -350.621 where: short stacking energy: -157.413 Base-Backbone interact. energy: 1.906 local terms energy: -192.857014 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -27.610 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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -480.140162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.140162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.140162 (E_RNA) where: Base-Base interactions energy: -322.450 where: short stacking energy: -147.547 Base-Backbone interact. energy: 3.994 local terms energy: -161.683729 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -27.043 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: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -391.551762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.551762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.551762 (E_RNA) where: Base-Base interactions energy: -234.503 where: short stacking energy: -112.847 Base-Backbone interact. energy: -0.866 local terms energy: -156.183635 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -16.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -213.653680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.653680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.653680 (E_RNA) where: Base-Base interactions energy: -94.240 where: short stacking energy: -81.846 Base-Backbone interact. energy: 5.038 local terms energy: -124.452073 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -2.145 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: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -782.303534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.303534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.303534 (E_RNA) where: Base-Base interactions energy: -543.006 where: short stacking energy: -244.077 Base-Backbone interact. energy: -1.477 local terms energy: -237.820732 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -38.975 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: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -781.439447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.439447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.439447 (E_RNA) where: Base-Base interactions energy: -529.665 where: short stacking energy: -248.408 Base-Backbone interact. energy: -1.003 local terms energy: -250.771140 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -77.917 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: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -746.845810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.845810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.845810 (E_RNA) where: Base-Base interactions energy: -522.737 where: short stacking energy: -225.644 Base-Backbone interact. energy: -0.421 local terms energy: -223.687428 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -36.470 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: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -695.173230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.173230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.173230 (E_RNA) where: Base-Base interactions energy: -476.921 where: short stacking energy: -231.910 Base-Backbone interact. energy: 0.097 local terms energy: -218.349168 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -26.424 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: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -656.829560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.829560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.829560 (E_RNA) where: Base-Base interactions energy: -453.645 where: short stacking energy: -193.045 Base-Backbone interact. energy: -0.974 local terms energy: -202.210897 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -48.736 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: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -577.773917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.773917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.773917 (E_RNA) where: Base-Base interactions energy: -382.391 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.968 local terms energy: -194.414776 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -26.454 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: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -552.079354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.079354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.079354 (E_RNA) where: Base-Base interactions energy: -368.079 where: short stacking energy: -148.101 Base-Backbone interact. energy: -0.501 local terms energy: -183.499664 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -26.654 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: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -473.034562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.034562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.034562 (E_RNA) where: Base-Base interactions energy: -316.567 where: short stacking energy: -137.650 Base-Backbone interact. energy: 0.209 local terms energy: -156.677159 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -395.877462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.877462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.877462 (E_RNA) where: Base-Base interactions energy: -223.556 where: short stacking energy: -122.775 Base-Backbone interact. energy: -0.448 local terms energy: -171.873234 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -232.312036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.312036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.312036 (E_RNA) where: Base-Base interactions energy: -89.444 where: short stacking energy: -81.399 Base-Backbone interact. energy: -1.493 local terms energy: -141.374573 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -14.723 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: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -777.477516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.477516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.477516 (E_RNA) where: Base-Base interactions energy: -539.412 where: short stacking energy: -256.125 Base-Backbone interact. energy: -0.616 local terms energy: -237.450240 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -65.553 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: 183 Temperature: 0.950000 Total energy: -769.533826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.533826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.533826 (E_RNA) where: Base-Base interactions energy: -513.988 where: short stacking energy: -256.394 Base-Backbone interact. energy: -0.620 local terms energy: -254.925033 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -76.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -737.311310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.311310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.311310 (E_RNA) where: Base-Base interactions energy: -499.492 where: short stacking energy: -216.849 Base-Backbone interact. energy: -0.316 local terms energy: -237.503424 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -62.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -714.699142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.699142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.699142 (E_RNA) where: Base-Base interactions energy: -472.620 where: short stacking energy: -238.637 Base-Backbone interact. energy: -0.231 local terms energy: -241.847559 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -66.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -678.703547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.703547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.703547 (E_RNA) where: Base-Base interactions energy: -461.763 where: short stacking energy: -200.611 Base-Backbone interact. energy: -0.340 local terms energy: -216.600367 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -594.673700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.673700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.673700 (E_RNA) where: Base-Base interactions energy: -393.149 where: short stacking energy: -182.290 Base-Backbone interact. energy: -0.125 local terms energy: -201.399090 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -45.551 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: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -562.213322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.213322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.213322 (E_RNA) where: Base-Base interactions energy: -388.264 where: short stacking energy: -164.262 Base-Backbone interact. energy: 5.915 local terms energy: -179.864068 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -463.959780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.959780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.959780 (E_RNA) where: Base-Base interactions energy: -303.114 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.771 local terms energy: -160.074291 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -364.653962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.653962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.653962 (E_RNA) where: Base-Base interactions energy: -214.950 where: short stacking energy: -119.835 Base-Backbone interact. energy: -0.503 local terms energy: -149.201641 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -221.926946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.926946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.926946 (E_RNA) where: Base-Base interactions energy: -90.816 where: short stacking energy: -61.747 Base-Backbone interact. energy: -0.953 local terms energy: -130.158171 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -4.164 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: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -804.988402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.988402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.988402 (E_RNA) where: Base-Base interactions energy: -570.935 where: short stacking energy: -255.000 Base-Backbone interact. energy: -1.011 local terms energy: -233.042196 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -66.821 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: 184 Temperature: 0.950000 Total energy: -773.549226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.549226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.549226 (E_RNA) where: Base-Base interactions energy: -523.694 where: short stacking energy: -247.988 Base-Backbone interact. energy: -0.416 local terms energy: -249.438526 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -74.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -745.136898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.136898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.136898 (E_RNA) where: Base-Base interactions energy: -507.462 where: short stacking energy: -229.197 Base-Backbone interact. energy: -1.397 local terms energy: -236.278019 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -39.555 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: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -707.537775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.537775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.537775 (E_RNA) where: Base-Base interactions energy: -483.525 where: short stacking energy: -212.356 Base-Backbone interact. energy: 0.477 local terms energy: -224.489079 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -60.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -654.469561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.469561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.469561 (E_RNA) where: Base-Base interactions energy: -454.349 where: short stacking energy: -190.941 Base-Backbone interact. energy: -0.349 local terms energy: -199.771405 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -550.460829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.460829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.460829 (E_RNA) where: Base-Base interactions energy: -373.017 where: short stacking energy: -176.492 Base-Backbone interact. energy: 0.398 local terms energy: -177.841383 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -40.681 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -553.555344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.555344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.555344 (E_RNA) where: Base-Base interactions energy: -383.414 where: short stacking energy: -168.452 Base-Backbone interact. energy: 0.737 local terms energy: -170.878718 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -464.569560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.569560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.569560 (E_RNA) where: Base-Base interactions energy: -287.946 where: short stacking energy: -125.697 Base-Backbone interact. energy: -1.008 local terms energy: -175.615556 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -22.749 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: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -398.003141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.003141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.003141 (E_RNA) where: Base-Base interactions energy: -242.479 where: short stacking energy: -116.109 Base-Backbone interact. energy: -0.502 local terms energy: -155.021712 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -14.609 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: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -225.470140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.470140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.470140 (E_RNA) where: Base-Base interactions energy: -87.121 where: short stacking energy: -57.996 Base-Backbone interact. energy: 0.760 local terms energy: -139.109063 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -3.584 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: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -802.416811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.416811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.416811 (E_RNA) where: Base-Base interactions energy: -549.980 where: short stacking energy: -237.117 Base-Backbone interact. energy: 1.734 local terms energy: -254.169948 where: bonds (distance) C4'-P energy: -43.856 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -739.106541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.106541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.106541 (E_RNA) where: Base-Base interactions energy: -503.267 where: short stacking energy: -224.093 Base-Backbone interact. energy: -0.934 local terms energy: -234.905814 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -63.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -748.994187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.994187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.994187 (E_RNA) where: Base-Base interactions energy: -514.786 where: short stacking energy: -252.181 Base-Backbone interact. energy: -0.414 local terms energy: -233.794149 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -74.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -681.618833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.618833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.618833 (E_RNA) where: Base-Base interactions energy: -463.269 where: short stacking energy: -227.099 Base-Backbone interact. energy: -1.612 local terms energy: -216.738061 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -56.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -653.942228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.942228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.942228 (E_RNA) where: Base-Base interactions energy: -455.043 where: short stacking energy: -203.433 Base-Backbone interact. energy: -0.138 local terms energy: -198.761444 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -576.255192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.255192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.255192 (E_RNA) where: Base-Base interactions energy: -404.323 where: short stacking energy: -171.750 Base-Backbone interact. energy: -1.799 local terms energy: -170.133151 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -27.723 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: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -549.446755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.446755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.446755 (E_RNA) where: Base-Base interactions energy: -354.213 where: short stacking energy: -158.071 Base-Backbone interact. energy: -1.835 local terms energy: -193.399672 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -43.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -461.363154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.363154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.363154 (E_RNA) where: Base-Base interactions energy: -320.308 where: short stacking energy: -143.336 Base-Backbone interact. energy: 8.445 local terms energy: -149.500457 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -30.573 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: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -377.838910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.838910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.838910 (E_RNA) where: Base-Base interactions energy: -228.482 where: short stacking energy: -120.506 Base-Backbone interact. energy: 1.560 local terms energy: -150.916283 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -233.895326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.895326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.895326 (E_RNA) where: Base-Base interactions energy: -116.517 where: short stacking energy: -73.494 Base-Backbone interact. energy: 5.242 local terms energy: -122.619905 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -9.296 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: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -811.049378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.049378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.049378 (E_RNA) where: Base-Base interactions energy: -555.738 where: short stacking energy: -243.746 Base-Backbone interact. energy: -0.612 local terms energy: -254.698761 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -68.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -745.586321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.586321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.586321 (E_RNA) where: Base-Base interactions energy: -526.309 where: short stacking energy: -216.078 Base-Backbone interact. energy: -0.850 local terms energy: -218.427836 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -59.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -773.667851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.667851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.667851 (E_RNA) where: Base-Base interactions energy: -516.073 where: short stacking energy: -251.699 Base-Backbone interact. energy: 0.193 local terms energy: -257.787827 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -78.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -691.102002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.102002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.102002 (E_RNA) where: Base-Base interactions energy: -474.079 where: short stacking energy: -218.504 Base-Backbone interact. energy: -0.311 local terms energy: -216.712710 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -57.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -664.059319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.059319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.059319 (E_RNA) where: Base-Base interactions energy: -459.624 where: short stacking energy: -199.170 Base-Backbone interact. energy: -1.298 local terms energy: -203.137721 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -593.288464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.288464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.288464 (E_RNA) where: Base-Base interactions energy: -385.712 where: short stacking energy: -165.044 Base-Backbone interact. energy: -1.803 local terms energy: -205.773761 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -480.540093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.540093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.540093 (E_RNA) where: Base-Base interactions energy: -307.655 where: short stacking energy: -150.832 Base-Backbone interact. energy: -0.348 local terms energy: -172.537912 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -505.608749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.608749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.608749 (E_RNA) where: Base-Base interactions energy: -315.996 where: short stacking energy: -135.119 Base-Backbone interact. energy: -1.823 local terms energy: -187.790043 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -391.478390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.478390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.478390 (E_RNA) where: Base-Base interactions energy: -254.959 where: short stacking energy: -115.737 Base-Backbone interact. energy: -0.147 local terms energy: -136.372538 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -270.537076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.537076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.537076 (E_RNA) where: Base-Base interactions energy: -147.728 where: short stacking energy: -84.324 Base-Backbone interact. energy: 0.118 local terms energy: -122.927651 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -2.209 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: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -803.453415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.453415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.453415 (E_RNA) where: Base-Base interactions energy: -544.305 where: short stacking energy: -243.941 Base-Backbone interact. energy: -2.177 local terms energy: -256.971412 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -72.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -792.646290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.646290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.646290 (E_RNA) where: Base-Base interactions energy: -543.104 where: short stacking energy: -255.265 Base-Backbone interact. energy: -0.938 local terms energy: -248.604163 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -81.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -747.763802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.763802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.763802 (E_RNA) where: Base-Base interactions energy: -513.638 where: short stacking energy: -224.264 Base-Backbone interact. energy: -0.843 local terms energy: -233.282551 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -66.244 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: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -702.787493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.787493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.787493 (E_RNA) where: Base-Base interactions energy: -482.626 where: short stacking energy: -208.556 Base-Backbone interact. energy: -1.119 local terms energy: -219.042215 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -668.656065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.656065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.656065 (E_RNA) where: Base-Base interactions energy: -446.330 where: short stacking energy: -192.100 Base-Backbone interact. energy: 3.428 local terms energy: -225.753777 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -51.743 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: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -592.347026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.347026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347026 (E_RNA) where: Base-Base interactions energy: -406.101 where: short stacking energy: -173.378 Base-Backbone interact. energy: 1.904 local terms energy: -188.150037 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -455.273910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.273910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.273910 (E_RNA) where: Base-Base interactions energy: -287.979 where: short stacking energy: -136.119 Base-Backbone interact. energy: -0.845 local terms energy: -166.449697 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -456.742431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.742431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.742431 (E_RNA) where: Base-Base interactions energy: -289.468 where: short stacking energy: -133.558 Base-Backbone interact. energy: -1.052 local terms energy: -166.222890 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -404.500389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.500389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.500389 (E_RNA) where: Base-Base interactions energy: -248.547 where: short stacking energy: -128.883 Base-Backbone interact. energy: -1.071 local terms energy: -154.882020 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -259.084792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.084792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.084792 (E_RNA) where: Base-Base interactions energy: -132.031 where: short stacking energy: -69.128 Base-Backbone interact. energy: -0.678 local terms energy: -126.375305 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -807.008239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.008239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.008239 (E_RNA) where: Base-Base interactions energy: -558.599 where: short stacking energy: -252.198 Base-Backbone interact. energy: 0.157 local terms energy: -248.565595 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -75.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -782.725595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.725595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.725595 (E_RNA) where: Base-Base interactions energy: -545.407 where: short stacking energy: -246.483 Base-Backbone interact. energy: -0.505 local terms energy: -236.813600 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -70.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -754.826255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.826255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.826255 (E_RNA) where: Base-Base interactions energy: -520.473 where: short stacking energy: -232.795 Base-Backbone interact. energy: 1.158 local terms energy: -235.511717 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -66.419 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: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -685.337238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.337238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.337238 (E_RNA) where: Base-Base interactions energy: -456.116 where: short stacking energy: -212.264 Base-Backbone interact. energy: 1.013 local terms energy: -230.234358 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -63.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -657.388223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.388223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.388223 (E_RNA) where: Base-Base interactions energy: -452.865 where: short stacking energy: -188.466 Base-Backbone interact. energy: -2.287 local terms energy: -202.236035 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.774 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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -590.974995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.974995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.974995 (E_RNA) where: Base-Base interactions energy: -405.141 where: short stacking energy: -168.625 Base-Backbone interact. energy: 0.032 local terms energy: -185.865644 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -37.859 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: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -515.970192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.970192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.970192 (E_RNA) where: Base-Base interactions energy: -335.985 where: short stacking energy: -153.260 Base-Backbone interact. energy: -0.753 local terms energy: -179.231578 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -29.859 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: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -421.890566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.890566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.890566 (E_RNA) where: Base-Base interactions energy: -251.515 where: short stacking energy: -121.502 Base-Backbone interact. energy: -0.825 local terms energy: -169.550582 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -25.804 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: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -454.882569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.882569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.882569 (E_RNA) where: Base-Base interactions energy: -294.278 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.856 local terms energy: -159.748354 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -280.179662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.179662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.179662 (E_RNA) where: Base-Base interactions energy: -139.310 where: short stacking energy: -71.811 Base-Backbone interact. energy: -0.186 local terms energy: -140.683314 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -4.573 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: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -798.990332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.990332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.990332 (E_RNA) where: Base-Base interactions energy: -550.837 where: short stacking energy: -258.274 Base-Backbone interact. energy: -0.345 local terms energy: -247.808045 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -78.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -787.566619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.566619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.566619 (E_RNA) where: Base-Base interactions energy: -540.736 where: short stacking energy: -246.914 Base-Backbone interact. energy: -1.625 local terms energy: -245.206049 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -72.575 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: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -743.930476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.930476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.930476 (E_RNA) where: Base-Base interactions energy: -508.117 where: short stacking energy: -227.152 Base-Backbone interact. energy: 0.095 local terms energy: -235.908499 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -695.182483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.182483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.182483 (E_RNA) where: Base-Base interactions energy: -466.457 where: short stacking energy: -221.138 Base-Backbone interact. energy: -0.881 local terms energy: -227.844074 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -66.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -707.423666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.423666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.423666 (E_RNA) where: Base-Base interactions energy: -489.601 where: short stacking energy: -204.558 Base-Backbone interact. energy: -0.858 local terms energy: -216.965045 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -53.923 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: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -581.776144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.776144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.776144 (E_RNA) where: Base-Base interactions energy: -408.707 where: short stacking energy: -196.053 Base-Backbone interact. energy: -0.639 local terms energy: -172.430640 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -512.126426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.126426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.126426 (E_RNA) where: Base-Base interactions energy: -345.322 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.362 local terms energy: -166.441890 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -444.960551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.960551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.960551 (E_RNA) where: Base-Base interactions energy: -273.571 where: short stacking energy: -126.183 Base-Backbone interact. energy: -1.356 local terms energy: -170.034110 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -415.112256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.112256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.112256 (E_RNA) where: Base-Base interactions energy: -269.789 where: short stacking energy: -128.339 Base-Backbone interact. energy: -1.644 local terms energy: -143.679240 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -17.792 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: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -269.559131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.559131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.559131 (E_RNA) where: Base-Base interactions energy: -136.640 where: short stacking energy: -87.554 Base-Backbone interact. energy: 4.535 local terms energy: -137.454000 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -804.498009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.498009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.498009 (E_RNA) where: Base-Base interactions energy: -553.426 where: short stacking energy: -246.875 Base-Backbone interact. energy: -0.996 local terms energy: -250.076360 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -75.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -772.313592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.313592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.313592 (E_RNA) where: Base-Base interactions energy: -542.332 where: short stacking energy: -248.406 Base-Backbone interact. energy: -0.695 local terms energy: -229.286557 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -67.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -719.968452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.968452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.968452 (E_RNA) where: Base-Base interactions energy: -489.716 where: short stacking energy: -219.387 Base-Backbone interact. energy: 0.129 local terms energy: -230.380713 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -708.474683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.474683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.474683 (E_RNA) where: Base-Base interactions energy: -492.942 where: short stacking energy: -210.842 Base-Backbone interact. energy: -0.273 local terms energy: -215.259368 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -667.687296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.687296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.687296 (E_RNA) where: Base-Base interactions energy: -451.533 where: short stacking energy: -193.284 Base-Backbone interact. energy: -0.181 local terms energy: -215.973525 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -49.291 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: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -581.678495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.678495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.678495 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -178.856 Base-Backbone interact. energy: -0.000 local terms energy: -177.178942 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -526.230259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.230259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.230259 (E_RNA) where: Base-Base interactions energy: -335.901 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.530 local terms energy: -189.799694 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -33.944 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: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -447.613749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.613749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.613749 (E_RNA) where: Base-Base interactions energy: -281.912 where: short stacking energy: -145.761 Base-Backbone interact. energy: -0.213 local terms energy: -165.489208 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -315.373816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.373816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.373816 (E_RNA) where: Base-Base interactions energy: -182.125 where: short stacking energy: -102.195 Base-Backbone interact. energy: -0.005 local terms energy: -133.243667 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -13.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -346.340955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.340955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.340955 (E_RNA) where: Base-Base interactions energy: -226.639 where: short stacking energy: -118.758 Base-Backbone interact. energy: 3.932 local terms energy: -123.634034 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -13.030 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: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -809.315392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.315392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.315392 (E_RNA) where: Base-Base interactions energy: -555.499 where: short stacking energy: -245.347 Base-Backbone interact. energy: -2.179 local terms energy: -251.636591 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -76.907 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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -735.504202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.504202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.504202 (E_RNA) where: Base-Base interactions energy: -499.587 where: short stacking energy: -217.378 Base-Backbone interact. energy: -0.224 local terms energy: -235.693623 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -62.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -705.946265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.946265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.946265 (E_RNA) where: Base-Base interactions energy: -472.891 where: short stacking energy: -203.781 Base-Backbone interact. energy: -0.295 local terms energy: -232.760100 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -62.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -676.536211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.536211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.536211 (E_RNA) where: Base-Base interactions energy: -470.372 where: short stacking energy: -200.844 Base-Backbone interact. energy: 0.795 local terms energy: -206.959831 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -50.986 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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -691.396948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.396948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.396948 (E_RNA) where: Base-Base interactions energy: -472.249 where: short stacking energy: -223.811 Base-Backbone interact. energy: 1.706 local terms energy: -220.853820 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -60.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -576.790883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.790883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.790883 (E_RNA) where: Base-Base interactions energy: -380.167 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.917 local terms energy: -195.707182 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -40.620 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: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -504.039975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.039975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.039975 (E_RNA) where: Base-Base interactions energy: -315.620 where: short stacking energy: -148.518 Base-Backbone interact. energy: -1.071 local terms energy: -187.348694 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -499.005172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.005172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.005172 (E_RNA) where: Base-Base interactions energy: -319.914 where: short stacking energy: -161.188 Base-Backbone interact. energy: 0.326 local terms energy: -179.416983 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -34.863 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -282.619179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.619179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.619179 (E_RNA) where: Base-Base interactions energy: -139.557 where: short stacking energy: -75.233 Base-Backbone interact. energy: 5.714 local terms energy: -148.776811 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -343.502609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.502609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.502609 (E_RNA) where: Base-Base interactions energy: -190.482 where: short stacking energy: -105.347 Base-Backbone interact. energy: -1.506 local terms energy: -151.514772 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -804.465789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.465789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.465789 (E_RNA) where: Base-Base interactions energy: -541.818 where: short stacking energy: -247.082 Base-Backbone interact. energy: -1.261 local terms energy: -261.386784 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -81.154 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: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -729.569329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.569329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.569329 (E_RNA) where: Base-Base interactions energy: -480.710 where: short stacking energy: -218.378 Base-Backbone interact. energy: -0.329 local terms energy: -248.530166 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -62.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -728.297872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.297872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.297872 (E_RNA) where: Base-Base interactions energy: -502.467 where: short stacking energy: -235.752 Base-Backbone interact. energy: -1.176 local terms energy: -224.655740 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -64.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -666.850605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.850605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.850605 (E_RNA) where: Base-Base interactions energy: -445.558 where: short stacking energy: -184.153 Base-Backbone interact. energy: -0.393 local terms energy: -220.899083 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -686.908875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.908875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.908875 (E_RNA) where: Base-Base interactions energy: -469.879 where: short stacking energy: -206.098 Base-Backbone interact. energy: -1.159 local terms energy: -215.870247 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -54.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -602.706799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.706799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.706799 (E_RNA) where: Base-Base interactions energy: -397.264 where: short stacking energy: -180.798 Base-Backbone interact. energy: -1.165 local terms energy: -204.277845 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -534.517257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.517257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.517257 (E_RNA) where: Base-Base interactions energy: -344.082 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.577 local terms energy: -189.858481 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -440.100577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.100577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.100577 (E_RNA) where: Base-Base interactions energy: -258.232 where: short stacking energy: -114.664 Base-Backbone interact. energy: -0.642 local terms energy: -181.226014 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -28.797 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -317.728049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.728049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.728049 (E_RNA) where: Base-Base interactions energy: -183.253 where: short stacking energy: -106.472 Base-Backbone interact. energy: -0.520 local terms energy: -133.955401 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -249.021276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.021276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.021276 (E_RNA) where: Base-Base interactions energy: -114.324 where: short stacking energy: -71.570 Base-Backbone interact. energy: 1.045 local terms energy: -135.742766 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: 0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -788.805789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.805789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.805789 (E_RNA) where: Base-Base interactions energy: -549.449 where: short stacking energy: -248.390 Base-Backbone interact. energy: 0.150 local terms energy: -239.506572 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -74.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -722.488565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.488565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.488565 (E_RNA) where: Base-Base interactions energy: -484.922 where: short stacking energy: -222.136 Base-Backbone interact. energy: -0.005 local terms energy: -237.560963 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -59.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -709.349027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.349027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.349027 (E_RNA) where: Base-Base interactions energy: -478.861 where: short stacking energy: -223.167 Base-Backbone interact. energy: -1.175 local terms energy: -229.312426 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -63.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -697.570324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.570324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.570324 (E_RNA) where: Base-Base interactions energy: -458.580 where: short stacking energy: -208.622 Base-Backbone interact. energy: -0.895 local terms energy: -238.095102 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -59.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -670.447454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.447454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.447454 (E_RNA) where: Base-Base interactions energy: -469.015 where: short stacking energy: -205.238 Base-Backbone interact. energy: 1.065 local terms energy: -202.497143 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.185 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: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -572.880997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.880997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.880997 (E_RNA) where: Base-Base interactions energy: -382.617 where: short stacking energy: -164.108 Base-Backbone interact. energy: 0.118 local terms energy: -190.382393 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -515.222106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.222106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.222106 (E_RNA) where: Base-Base interactions energy: -338.082 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.045 local terms energy: -177.094717 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -448.744308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.744308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.744308 (E_RNA) where: Base-Base interactions energy: -276.828 where: short stacking energy: -139.708 Base-Backbone interact. energy: -1.578 local terms energy: -170.338589 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -25.544 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: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -320.891817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.891817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.891817 (E_RNA) where: Base-Base interactions energy: -179.132 where: short stacking energy: -87.156 Base-Backbone interact. energy: -0.788 local terms energy: -140.972297 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.594 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: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -260.427544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.427544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.427544 (E_RNA) where: Base-Base interactions energy: -125.886 where: short stacking energy: -75.095 Base-Backbone interact. energy: 2.206 local terms energy: -136.747840 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: 11.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -811.796097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.796097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.796097 (E_RNA) where: Base-Base interactions energy: -550.220 where: short stacking energy: -252.297 Base-Backbone interact. energy: -1.289 local terms energy: -260.286569 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -77.575 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: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -718.929240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.929240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.929240 (E_RNA) where: Base-Base interactions energy: -470.368 where: short stacking energy: -217.968 Base-Backbone interact. energy: -1.026 local terms energy: -247.534500 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -42.317 tors. eta vs tors. theta energy: -58.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -720.975866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.975866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.975866 (E_RNA) where: Base-Base interactions energy: -487.896 where: short stacking energy: -224.992 Base-Backbone interact. energy: -1.180 local terms energy: -231.900096 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -58.906 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: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -712.600244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.600244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.600244 (E_RNA) where: Base-Base interactions energy: -495.527 where: short stacking energy: -245.436 Base-Backbone interact. energy: -0.375 local terms energy: -216.697639 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -67.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -673.572273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.572273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.572273 (E_RNA) where: Base-Base interactions energy: -472.027 where: short stacking energy: -188.225 Base-Backbone interact. energy: -1.061 local terms energy: -200.484108 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -47.023 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: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -598.474173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.474173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.474173 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -196.114 Base-Backbone interact. energy: -0.621 local terms energy: -183.336061 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -48.415 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: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -563.154189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.154189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.154189 (E_RNA) where: Base-Base interactions energy: -366.352 where: short stacking energy: -174.536 Base-Backbone interact. energy: -0.301 local terms energy: -196.501158 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -47.395 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: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -461.664284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.664284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.664284 (E_RNA) where: Base-Base interactions energy: -291.740 where: short stacking energy: -132.390 Base-Backbone interact. energy: -0.525 local terms energy: -169.399247 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -345.845076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.845076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.845076 (E_RNA) where: Base-Base interactions energy: -179.292 where: short stacking energy: -114.094 Base-Backbone interact. energy: 9.147 local terms energy: -175.700151 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -297.617759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.617759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.617759 (E_RNA) where: Base-Base interactions energy: -172.806 where: short stacking energy: -75.294 Base-Backbone interact. energy: -1.337 local terms energy: -123.474577 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: 7.619 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: 195 Temperature: 0.900000 Total energy: -814.411000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.411000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.411000 (E_RNA) where: Base-Base interactions energy: -553.180 where: short stacking energy: -260.817 Base-Backbone interact. energy: -1.009 local terms energy: -260.222394 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -51.406 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -77.836 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: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -708.138073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.138073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.138073 (E_RNA) where: Base-Base interactions energy: -469.020 where: short stacking energy: -233.298 Base-Backbone interact. energy: -1.131 local terms energy: -237.986366 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -63.705 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: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -733.112554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.112554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.112554 (E_RNA) where: Base-Base interactions energy: -499.669 where: short stacking energy: -224.693 Base-Backbone interact. energy: -0.468 local terms energy: -232.975448 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -69.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -690.708431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.708431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.708431 (E_RNA) where: Base-Base interactions energy: -471.812 where: short stacking energy: -206.363 Base-Backbone interact. energy: -0.592 local terms energy: -218.304368 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -32.928 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: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -667.922639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.922639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.922639 (E_RNA) where: Base-Base interactions energy: -446.229 where: short stacking energy: -194.322 Base-Backbone interact. energy: -1.679 local terms energy: -220.014846 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -565.627530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.627530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.627530 (E_RNA) where: Base-Base interactions energy: -360.151 where: short stacking energy: -160.939 Base-Backbone interact. energy: -1.431 local terms energy: -204.045246 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -46.387 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -584.182727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.182727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.182727 (E_RNA) where: Base-Base interactions energy: -387.132 where: short stacking energy: -183.624 Base-Backbone interact. energy: 1.101 local terms energy: -198.151390 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -454.706055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.706055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.706055 (E_RNA) where: Base-Base interactions energy: -269.235 where: short stacking energy: -142.743 Base-Backbone interact. energy: -0.781 local terms energy: -184.690058 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -38.819 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -317.042721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.042721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.042721 (E_RNA) where: Base-Base interactions energy: -151.658 where: short stacking energy: -98.924 Base-Backbone interact. energy: -1.013 local terms energy: -164.372099 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -11.861 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: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -285.446225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.446225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.446225 (E_RNA) where: Base-Base interactions energy: -155.173 where: short stacking energy: -84.277 Base-Backbone interact. energy: 1.332 local terms energy: -131.605002 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -18.048 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: 196 Temperature: 0.900000 Total energy: -813.150791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.150791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.150791 (E_RNA) where: Base-Base interactions energy: -551.693 where: short stacking energy: -260.295 Base-Backbone interact. energy: -0.966 local terms energy: -260.491038 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -77.524 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: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -726.894062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.894062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.894062 (E_RNA) where: Base-Base interactions energy: -498.708 where: short stacking energy: -229.065 Base-Backbone interact. energy: -1.223 local terms energy: -226.963201 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -59.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -732.111172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.111172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.111172 (E_RNA) where: Base-Base interactions energy: -501.171 where: short stacking energy: -230.818 Base-Backbone interact. energy: -0.573 local terms energy: -230.367232 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -63.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -696.285027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.285027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.285027 (E_RNA) where: Base-Base interactions energy: -456.578 where: short stacking energy: -207.858 Base-Backbone interact. energy: -1.047 local terms energy: -238.659778 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -62.961 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: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -696.173481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.173481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.173481 (E_RNA) where: Base-Base interactions energy: -485.700 where: short stacking energy: -222.772 Base-Backbone interact. energy: 0.043 local terms energy: -210.516570 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -61.229 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: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -565.769891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.769891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.769891 (E_RNA) where: Base-Base interactions energy: -388.885 where: short stacking energy: -169.286 Base-Backbone interact. energy: -1.359 local terms energy: -175.525911 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -605.229335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.229335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229335 (E_RNA) where: Base-Base interactions energy: -418.476 where: short stacking energy: -200.647 Base-Backbone interact. energy: -0.373 local terms energy: -186.380286 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -22.591 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: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -453.622770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.622770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.622770 (E_RNA) where: Base-Base interactions energy: -289.055 where: short stacking energy: -122.012 Base-Backbone interact. energy: -2.037 local terms energy: -162.530863 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -332.965443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.965443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.965443 (E_RNA) where: Base-Base interactions energy: -196.055 where: short stacking energy: -108.839 Base-Backbone interact. energy: -0.657 local terms energy: -136.254178 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -39.223 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -249.895115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.895115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.895115 (E_RNA) where: Base-Base interactions energy: -121.440 where: short stacking energy: -88.408 Base-Backbone interact. energy: 1.587 local terms energy: -130.041607 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -805.425965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.425965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.425965 (E_RNA) where: Base-Base interactions energy: -547.251 where: short stacking energy: -258.756 Base-Backbone interact. energy: 0.595 local terms energy: -258.769925 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -80.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -748.386786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.386786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.386786 (E_RNA) where: Base-Base interactions energy: -512.659 where: short stacking energy: -246.925 Base-Backbone interact. energy: -0.421 local terms energy: -235.306609 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -32.421 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: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -725.915455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.915455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.915455 (E_RNA) where: Base-Base interactions energy: -490.729 where: short stacking energy: -221.200 Base-Backbone interact. energy: -0.947 local terms energy: -234.238793 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -64.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -705.041705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.041705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.041705 (E_RNA) where: Base-Base interactions energy: -487.536 where: short stacking energy: -229.182 Base-Backbone interact. energy: -0.426 local terms energy: -217.079292 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -44.177 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -58.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -683.923724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.923724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.923724 (E_RNA) where: Base-Base interactions energy: -471.784 where: short stacking energy: -200.603 Base-Backbone interact. energy: -0.531 local terms energy: -211.608159 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -615.327937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.327937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.327937 (E_RNA) where: Base-Base interactions energy: -421.226 where: short stacking energy: -177.950 Base-Backbone interact. energy: 2.127 local terms energy: -196.229571 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -29.166 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: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -562.714440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.714440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.714440 (E_RNA) where: Base-Base interactions energy: -374.658 where: short stacking energy: -173.299 Base-Backbone interact. energy: 2.178 local terms energy: -190.233996 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -29.079 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: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -469.803012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.803012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.803012 (E_RNA) where: Base-Base interactions energy: -297.528 where: short stacking energy: -141.843 Base-Backbone interact. energy: 0.214 local terms energy: -172.489268 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -30.684 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: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -328.164714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.164714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.164714 (E_RNA) where: Base-Base interactions energy: -173.561 where: short stacking energy: -105.057 Base-Backbone interact. energy: -0.188 local terms energy: -154.415506 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -257.148524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.148524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.148524 (E_RNA) where: Base-Base interactions energy: -124.051 where: short stacking energy: -73.934 Base-Backbone interact. energy: -0.611 local terms energy: -132.486382 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -805.023715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.023715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.023715 (E_RNA) where: Base-Base interactions energy: -553.617 where: short stacking energy: -265.537 Base-Backbone interact. energy: -0.500 local terms energy: -250.907045 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -80.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -754.544654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.544654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.544654 (E_RNA) where: Base-Base interactions energy: -521.418 where: short stacking energy: -239.914 Base-Backbone interact. energy: -0.887 local terms energy: -232.239808 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -64.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -731.621250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.621250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.621250 (E_RNA) where: Base-Base interactions energy: -497.388 where: short stacking energy: -220.323 Base-Backbone interact. energy: 0.385 local terms energy: -234.618556 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -62.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -685.970425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.970425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.970425 (E_RNA) where: Base-Base interactions energy: -470.533 where: short stacking energy: -197.428 Base-Backbone interact. energy: -1.731 local terms energy: -213.706659 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -56.519 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: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -618.736738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.736738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.736738 (E_RNA) where: Base-Base interactions energy: -409.120 where: short stacking energy: -172.819 Base-Backbone interact. energy: -1.841 local terms energy: -207.776277 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -652.452234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.452234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.452234 (E_RNA) where: Base-Base interactions energy: -448.329 where: short stacking energy: -205.222 Base-Backbone interact. energy: -0.613 local terms energy: -203.510325 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -563.171487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.171487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.171487 (E_RNA) where: Base-Base interactions energy: -372.479 where: short stacking energy: -170.102 Base-Backbone interact. energy: -1.274 local terms energy: -189.418814 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -43.562 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: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -476.048403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.048403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.048403 (E_RNA) where: Base-Base interactions energy: -315.218 where: short stacking energy: -155.074 Base-Backbone interact. energy: 0.501 local terms energy: -161.332272 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -349.847479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.847479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.847479 (E_RNA) where: Base-Base interactions energy: -219.268 where: short stacking energy: -116.804 Base-Backbone interact. energy: 0.531 local terms energy: -131.110157 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -14.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -273.731337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.731337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.731337 (E_RNA) where: Base-Base interactions energy: -135.208 where: short stacking energy: -85.437 Base-Backbone interact. energy: -0.783 local terms energy: -137.741078 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -4.223 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: 199 Temperature: 0.900000 Total energy: -806.281953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.281953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.281953 (E_RNA) where: Base-Base interactions energy: -548.638 where: short stacking energy: -261.612 Base-Backbone interact. energy: 0.276 local terms energy: -257.919687 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -75.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -755.764677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.764677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.764677 (E_RNA) where: Base-Base interactions energy: -509.898 where: short stacking energy: -233.640 Base-Backbone interact. energy: -0.490 local terms energy: -245.377197 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -68.908 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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -711.768282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.768282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.768282 (E_RNA) where: Base-Base interactions energy: -495.073 where: short stacking energy: -215.353 Base-Backbone interact. energy: -1.000 local terms energy: -215.695451 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -32.483 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: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -703.610470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.610470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.610470 (E_RNA) where: Base-Base interactions energy: -470.379 where: short stacking energy: -200.629 Base-Backbone interact. energy: -0.113 local terms energy: -233.117783 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -57.507 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: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -616.705135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.705135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.705135 (E_RNA) where: Base-Base interactions energy: -418.994 where: short stacking energy: -181.333 Base-Backbone interact. energy: 0.317 local terms energy: -198.028288 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -660.993458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.993458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.993458 (E_RNA) where: Base-Base interactions energy: -449.504 where: short stacking energy: -200.764 Base-Backbone interact. energy: -1.077 local terms energy: -210.411668 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -57.178 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: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -545.497340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.497340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.497340 (E_RNA) where: Base-Base interactions energy: -365.682 where: short stacking energy: -184.937 Base-Backbone interact. energy: -0.212 local terms energy: -179.603654 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -500.535957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.535957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.535957 (E_RNA) where: Base-Base interactions energy: -312.426 where: short stacking energy: -157.382 Base-Backbone interact. energy: 0.149 local terms energy: -188.259039 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -323.297854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.297854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.297854 (E_RNA) where: Base-Base interactions energy: -178.236 where: short stacking energy: -93.040 Base-Backbone interact. energy: 1.603 local terms energy: -146.664956 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -25.148 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: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -276.539914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.539914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.539914 (E_RNA) where: Base-Base interactions energy: -124.413 where: short stacking energy: -80.864 Base-Backbone interact. energy: 1.140 local terms energy: -153.267217 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -801.258795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.258795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.258795 (E_RNA) where: Base-Base interactions energy: -551.112 where: short stacking energy: -252.329 Base-Backbone interact. energy: -0.963 local terms energy: -249.183300 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -75.074 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: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -756.861089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.861089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.861089 (E_RNA) where: Base-Base interactions energy: -523.203 where: short stacking energy: -226.508 Base-Backbone interact. energy: 0.689 local terms energy: -234.347669 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -723.228140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.228140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.228140 (E_RNA) where: Base-Base interactions energy: -505.543 where: short stacking energy: -229.431 Base-Backbone interact. energy: -0.722 local terms energy: -216.962389 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -706.446475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.446475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.446475 (E_RNA) where: Base-Base interactions energy: -485.668 where: short stacking energy: -205.080 Base-Backbone interact. energy: -0.827 local terms energy: -219.951697 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -58.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -671.338068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.338068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.338068 (E_RNA) where: Base-Base interactions energy: -463.224 where: short stacking energy: -213.628 Base-Backbone interact. energy: -0.060 local terms energy: -208.054650 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -589.330503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.330503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.330503 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -173.857 Base-Backbone interact. energy: 0.026 local terms energy: -173.209112 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -526.919491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.919491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.919491 (E_RNA) where: Base-Base interactions energy: -339.786 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.877 local terms energy: -186.255898 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -528.299716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.299716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.299716 (E_RNA) where: Base-Base interactions energy: -353.166 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.425 local terms energy: -174.707769 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -271.263918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.263918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.263918 (E_RNA) where: Base-Base interactions energy: -150.635 where: short stacking energy: -74.999 Base-Backbone interact. energy: -2.049 local terms energy: -118.579916 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: 3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -257.742583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.742583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.742583 (E_RNA) where: Base-Base interactions energy: -130.651 where: short stacking energy: -77.954 Base-Backbone interact. energy: 0.240 local terms energy: -127.331622 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -802.309254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.309254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.309254 (E_RNA) where: Base-Base interactions energy: -556.828 where: short stacking energy: -253.127 Base-Backbone interact. energy: 0.019 local terms energy: -245.500365 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -74.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -752.718820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.718820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.718820 (E_RNA) where: Base-Base interactions energy: -522.987 where: short stacking energy: -238.877 Base-Backbone interact. energy: -0.230 local terms energy: -229.501578 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -69.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -729.142180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.142180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.142180 (E_RNA) where: Base-Base interactions energy: -495.065 where: short stacking energy: -218.760 Base-Backbone interact. energy: 0.930 local terms energy: -235.007016 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -58.206 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: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -678.694846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.694846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.694846 (E_RNA) where: Base-Base interactions energy: -457.726 where: short stacking energy: -187.363 Base-Backbone interact. energy: 0.751 local terms energy: -221.720263 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -55.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -667.617968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.617968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.617968 (E_RNA) where: Base-Base interactions energy: -461.211 where: short stacking energy: -212.630 Base-Backbone interact. energy: -0.348 local terms energy: -206.059171 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -61.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -593.127144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.127144 (E_RNA) where: Base-Base interactions energy: -402.197 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.145 local terms energy: -190.785648 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -41.867 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -509.330265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.330265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.330265 (E_RNA) where: Base-Base interactions energy: -329.163 where: short stacking energy: -148.984 Base-Backbone interact. energy: -2.310 local terms energy: -177.857387 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -29.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -530.410225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.410225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.410225 (E_RNA) where: Base-Base interactions energy: -357.902 where: short stacking energy: -160.406 Base-Backbone interact. energy: 2.932 local terms energy: -175.440003 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -265.733961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.733961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.733961 (E_RNA) where: Base-Base interactions energy: -155.560 where: short stacking energy: -74.711 Base-Backbone interact. energy: 6.810 local terms energy: -116.984818 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: 1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -257.310533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.310533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.310533 (E_RNA) where: Base-Base interactions energy: -134.403 where: short stacking energy: -71.989 Base-Backbone interact. energy: -0.864 local terms energy: -122.043750 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -15.743 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: 202 Temperature: 0.900000 Total energy: -802.346809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.346809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.346809 (E_RNA) where: Base-Base interactions energy: -550.411 where: short stacking energy: -251.298 Base-Backbone interact. energy: -0.538 local terms energy: -251.398412 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -80.791 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: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -751.993018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.993018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.993018 (E_RNA) where: Base-Base interactions energy: -521.554 where: short stacking energy: -240.051 Base-Backbone interact. energy: -0.809 local terms energy: -229.630315 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -59.099 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -729.151571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.151571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.151571 (E_RNA) where: Base-Base interactions energy: -505.643 where: short stacking energy: -222.375 Base-Backbone interact. energy: -1.036 local terms energy: -222.472205 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -57.777 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: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -689.842889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.842889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.842889 (E_RNA) where: Base-Base interactions energy: -481.372 where: short stacking energy: -199.158 Base-Backbone interact. energy: -0.187 local terms energy: -208.283242 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -47.368 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -53.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -652.883526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.883526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.883526 (E_RNA) where: Base-Base interactions energy: -446.605 where: short stacking energy: -187.953 Base-Backbone interact. energy: -0.292 local terms energy: -205.986478 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -683.456498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.456498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.456498 (E_RNA) where: Base-Base interactions energy: -473.474 where: short stacking energy: -218.445 Base-Backbone interact. energy: -0.743 local terms energy: -209.239595 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -57.377 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: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -495.037153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.037153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.037153 (E_RNA) where: Base-Base interactions energy: -328.065 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.639 local terms energy: -166.333830 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -510.587617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.587617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.587617 (E_RNA) where: Base-Base interactions energy: -338.032 where: short stacking energy: -183.482 Base-Backbone interact. energy: 0.874 local terms energy: -173.429260 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -271.651840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.651840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.651840 (E_RNA) where: Base-Base interactions energy: -150.895 where: short stacking energy: -79.938 Base-Backbone interact. energy: 0.651 local terms energy: -121.407439 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: 11.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -292.167745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.167745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.167745 (E_RNA) where: Base-Base interactions energy: -153.364 where: short stacking energy: -106.701 Base-Backbone interact. energy: -0.562 local terms energy: -138.241511 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -809.512147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.512147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.512147 (E_RNA) where: Base-Base interactions energy: -550.070 where: short stacking energy: -257.806 Base-Backbone interact. energy: -0.350 local terms energy: -259.092508 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -79.577 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -740.903569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.903569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.903569 (E_RNA) where: Base-Base interactions energy: -523.796 where: short stacking energy: -219.182 Base-Backbone interact. energy: -0.857 local terms energy: -216.250203 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -58.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -706.792710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.792710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.792710 (E_RNA) where: Base-Base interactions energy: -490.397 where: short stacking energy: -229.001 Base-Backbone interact. energy: -0.966 local terms energy: -215.430126 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -65.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -705.926897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.926897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.926897 (E_RNA) where: Base-Base interactions energy: -477.987 where: short stacking energy: -227.652 Base-Backbone interact. energy: -1.783 local terms energy: -226.156594 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -63.518 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: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -618.431317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.431317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.431317 (E_RNA) where: Base-Base interactions energy: -418.796 where: short stacking energy: -165.975 Base-Backbone interact. energy: -1.454 local terms energy: -198.181938 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -43.824 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: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -674.830898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.830898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.830898 (E_RNA) where: Base-Base interactions energy: -467.414 where: short stacking energy: -212.039 Base-Backbone interact. energy: -0.222 local terms energy: -207.195346 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -60.418 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: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -530.992185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.992185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.992185 (E_RNA) where: Base-Base interactions energy: -358.207 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.167 local terms energy: -172.617789 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -503.557207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.557207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.557207 (E_RNA) where: Base-Base interactions energy: -317.969 where: short stacking energy: -156.499 Base-Backbone interact. energy: 2.262 local terms energy: -187.850537 where: bonds (distance) C4'-P energy: -42.104 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -27.129 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: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -296.168607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.168607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.168607 (E_RNA) where: Base-Base interactions energy: -175.850 where: short stacking energy: -86.684 Base-Backbone interact. energy: 0.445 local terms energy: -120.763447 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -23.581 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: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -279.931321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.931321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.931321 (E_RNA) where: Base-Base interactions energy: -137.711 where: short stacking energy: -79.357 Base-Backbone interact. energy: 1.261 local terms energy: -143.480792 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -812.758156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.758156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.758156 (E_RNA) where: Base-Base interactions energy: -551.334 where: short stacking energy: -244.198 Base-Backbone interact. energy: -2.225 local terms energy: -259.198963 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -75.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -732.091829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.091829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.091829 (E_RNA) where: Base-Base interactions energy: -501.388 where: short stacking energy: -209.636 Base-Backbone interact. energy: 0.232 local terms energy: -230.935757 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -62.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -714.018453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.018453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.018453 (E_RNA) where: Base-Base interactions energy: -485.567 where: short stacking energy: -220.789 Base-Backbone interact. energy: 0.625 local terms energy: -229.076581 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -36.789 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: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -658.545621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.545621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.545621 (E_RNA) where: Base-Base interactions energy: -450.544 where: short stacking energy: -192.816 Base-Backbone interact. energy: -0.669 local terms energy: -207.332556 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -53.673 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: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -675.162436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.162436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.162436 (E_RNA) where: Base-Base interactions energy: -461.649 where: short stacking energy: -196.503 Base-Backbone interact. energy: -0.417 local terms energy: -213.095950 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -58.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -607.886445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.886445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.886445 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -179.134 Base-Backbone interact. energy: -1.060 local terms energy: -178.149802 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -575.709191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.709191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.709191 (E_RNA) where: Base-Base interactions energy: -391.048 where: short stacking energy: -171.881 Base-Backbone interact. energy: 1.700 local terms energy: -186.360433 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -475.728898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.728898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.728898 (E_RNA) where: Base-Base interactions energy: -300.394 where: short stacking energy: -141.618 Base-Backbone interact. energy: -0.886 local terms energy: -174.449291 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -288.587053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.587053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.587053 (E_RNA) where: Base-Base interactions energy: -145.237 where: short stacking energy: -79.170 Base-Backbone interact. energy: -1.602 local terms energy: -141.748177 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -283.156715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.156715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.156715 (E_RNA) where: Base-Base interactions energy: -159.175 where: short stacking energy: -77.662 Base-Backbone interact. energy: -2.467 local terms energy: -121.513930 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -0.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -804.718897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.718897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.718897 (E_RNA) where: Base-Base interactions energy: -550.025 where: short stacking energy: -260.286 Base-Backbone interact. energy: 0.849 local terms energy: -255.542605 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -77.790 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: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -745.213753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.213753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.213753 (E_RNA) where: Base-Base interactions energy: -503.162 where: short stacking energy: -250.077 Base-Backbone interact. energy: -0.542 local terms energy: -241.510108 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -67.614 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: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -729.300347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.300347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.300347 (E_RNA) where: Base-Base interactions energy: -507.748 where: short stacking energy: -218.447 Base-Backbone interact. energy: 0.016 local terms energy: -221.568400 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -56.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -661.223778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.223778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.223778 (E_RNA) where: Base-Base interactions energy: -442.333 where: short stacking energy: -208.996 Base-Backbone interact. energy: -0.882 local terms energy: -218.009388 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -665.812145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.812145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.812145 (E_RNA) where: Base-Base interactions energy: -458.367 where: short stacking energy: -211.149 Base-Backbone interact. energy: -0.119 local terms energy: -207.325791 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -53.446 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: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -598.864477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.864477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.864477 (E_RNA) where: Base-Base interactions energy: -399.089 where: short stacking energy: -179.419 Base-Backbone interact. energy: -0.655 local terms energy: -199.120632 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -555.505987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.505987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.505987 (E_RNA) where: Base-Base interactions energy: -353.472 where: short stacking energy: -174.583 Base-Backbone interact. energy: -0.888 local terms energy: -201.145498 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -358.088265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.088265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.088265 (E_RNA) where: Base-Base interactions energy: -207.491 where: short stacking energy: -125.157 Base-Backbone interact. energy: -1.126 local terms energy: -149.470888 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -459.282754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.282754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.282754 (E_RNA) where: Base-Base interactions energy: -282.707 where: short stacking energy: -130.051 Base-Backbone interact. energy: -0.478 local terms energy: -176.097111 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -321.107915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.107915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.107915 (E_RNA) where: Base-Base interactions energy: -195.927 where: short stacking energy: -97.620 Base-Backbone interact. energy: -0.068 local terms energy: -125.112953 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -810.792993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.792993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.792993 (E_RNA) where: Base-Base interactions energy: -556.580 where: short stacking energy: -261.522 Base-Backbone interact. energy: -1.609 local terms energy: -252.604234 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -78.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -740.942092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.942092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.942092 (E_RNA) where: Base-Base interactions energy: -500.009 where: short stacking energy: -233.449 Base-Backbone interact. energy: -0.933 local terms energy: -240.000075 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -727.646166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.646166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.646166 (E_RNA) where: Base-Base interactions energy: -486.493 where: short stacking energy: -203.230 Base-Backbone interact. energy: -0.770 local terms energy: -240.382971 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -34.327 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: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -678.151388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.151388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.151388 (E_RNA) where: Base-Base interactions energy: -445.412 where: short stacking energy: -194.949 Base-Backbone interact. energy: 0.995 local terms energy: -233.734329 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -673.894707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.894707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.894707 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -189.127 Base-Backbone interact. energy: -1.141 local terms energy: -229.935985 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -643.307722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.307722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.307722 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -181.464 Base-Backbone interact. energy: 5.084 local terms energy: -208.980666 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -46.355 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: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -484.976833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.976833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.976833 (E_RNA) where: Base-Base interactions energy: -310.956 where: short stacking energy: -162.546 Base-Backbone interact. energy: 1.343 local terms energy: -175.363960 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -28.761 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: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -383.886384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.886384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.886384 (E_RNA) where: Base-Base interactions energy: -209.319 where: short stacking energy: -121.857 Base-Backbone interact. energy: -1.320 local terms energy: -173.246828 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -465.198235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.198235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.198235 (E_RNA) where: Base-Base interactions energy: -309.641 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.289 local terms energy: -155.268013 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -28.566 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: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -368.551409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.551409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.551409 (E_RNA) where: Base-Base interactions energy: -237.171 where: short stacking energy: -98.031 Base-Backbone interact. energy: 2.051 local terms energy: -133.431882 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -12.604 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: 207 Temperature: 0.900000 Total energy: -805.698566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.698566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.698566 (E_RNA) where: Base-Base interactions energy: -548.081 where: short stacking energy: -248.492 Base-Backbone interact. energy: -1.696 local terms energy: -255.921790 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -73.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -738.530464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.530464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.530464 (E_RNA) where: Base-Base interactions energy: -497.523 where: short stacking energy: -220.565 Base-Backbone interact. energy: -0.602 local terms energy: -240.405799 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -67.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -729.233225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.233225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.233225 (E_RNA) where: Base-Base interactions energy: -501.904 where: short stacking energy: -219.900 Base-Backbone interact. energy: -0.832 local terms energy: -226.497350 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -721.526077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.526077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.526077 (E_RNA) where: Base-Base interactions energy: -515.119 where: short stacking energy: -214.834 Base-Backbone interact. energy: -0.299 local terms energy: -206.108347 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -42.837 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -61.585 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: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -671.393963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.393963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.393963 (E_RNA) where: Base-Base interactions energy: -454.967 where: short stacking energy: -199.555 Base-Backbone interact. energy: -0.324 local terms energy: -216.102667 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -56.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -668.898152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.898152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.898152 (E_RNA) where: Base-Base interactions energy: -455.023 where: short stacking energy: -199.466 Base-Backbone interact. energy: -0.868 local terms energy: -213.006648 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -53.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -443.549483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.549483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.549483 (E_RNA) where: Base-Base interactions energy: -275.731 where: short stacking energy: -132.731 Base-Backbone interact. energy: -1.136 local terms energy: -166.683360 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -398.387245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.387245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.387245 (E_RNA) where: Base-Base interactions energy: -227.518 where: short stacking energy: -125.823 Base-Backbone interact. energy: -0.110 local terms energy: -170.759065 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -23.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -366.124081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.124081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.124081 (E_RNA) where: Base-Base interactions energy: -226.741 where: short stacking energy: -116.138 Base-Backbone interact. energy: 0.302 local terms energy: -139.685416 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -345.287032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.287032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.287032 (E_RNA) where: Base-Base interactions energy: -202.948 where: short stacking energy: -97.060 Base-Backbone interact. energy: -4.580 local terms energy: -137.758986 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -797.780614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.780614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.780614 (E_RNA) where: Base-Base interactions energy: -536.785 where: short stacking energy: -253.395 Base-Backbone interact. energy: -1.373 local terms energy: -259.622715 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -78.212 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: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -748.217018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.217018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.217018 (E_RNA) where: Base-Base interactions energy: -506.538 where: short stacking energy: -231.372 Base-Backbone interact. energy: -0.344 local terms energy: -241.335181 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -34.566 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: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -732.784939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.784939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.784939 (E_RNA) where: Base-Base interactions energy: -522.225 where: short stacking energy: -227.726 Base-Backbone interact. energy: -0.576 local terms energy: -209.984064 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -61.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -698.509092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.509092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.509092 (E_RNA) where: Base-Base interactions energy: -473.508 where: short stacking energy: -202.052 Base-Backbone interact. energy: 0.318 local terms energy: -225.318913 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -54.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -629.985798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.985798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.985798 (E_RNA) where: Base-Base interactions energy: -441.551 where: short stacking energy: -190.103 Base-Backbone interact. energy: -0.170 local terms energy: -188.264095 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -54.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -661.211778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.211778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.211778 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -209.020 Base-Backbone interact. energy: -0.955 local terms energy: -217.657437 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -53.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -468.760415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.760415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.760415 (E_RNA) where: Base-Base interactions energy: -293.342 where: short stacking energy: -147.095 Base-Backbone interact. energy: -1.031 local terms energy: -174.387931 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -22.191 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: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -410.154727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.154727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.154727 (E_RNA) where: Base-Base interactions energy: -235.204 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.407 local terms energy: -174.543720 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -35.199 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: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -376.071118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.071118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.071118 (E_RNA) where: Base-Base interactions energy: -207.234 where: short stacking energy: -101.412 Base-Backbone interact. energy: -0.806 local terms energy: -168.031454 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -317.017863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.017863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.017863 (E_RNA) where: Base-Base interactions energy: -185.400 where: short stacking energy: -95.963 Base-Backbone interact. energy: -1.398 local terms energy: -130.219384 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -805.810296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.810296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.810296 (E_RNA) where: Base-Base interactions energy: -548.316 where: short stacking energy: -250.888 Base-Backbone interact. energy: -0.497 local terms energy: -256.996749 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -75.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -749.183717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.183717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.183717 (E_RNA) where: Base-Base interactions energy: -527.887 where: short stacking energy: -223.964 Base-Backbone interact. energy: -0.235 local terms energy: -221.061617 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -58.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -729.193495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.193495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.193495 (E_RNA) where: Base-Base interactions energy: -511.544 where: short stacking energy: -223.316 Base-Backbone interact. energy: 0.263 local terms energy: -217.912597 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -62.053 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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -659.902475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.902475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.902475 (E_RNA) where: Base-Base interactions energy: -434.730 where: short stacking energy: -189.840 Base-Backbone interact. energy: 4.547 local terms energy: -229.719382 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -641.618270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.618270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.618270 (E_RNA) where: Base-Base interactions energy: -427.056 where: short stacking energy: -196.324 Base-Backbone interact. energy: -1.071 local terms energy: -213.491401 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -657.025203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.025203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.025203 (E_RNA) where: Base-Base interactions energy: -457.129 where: short stacking energy: -202.962 Base-Backbone interact. energy: -0.158 local terms energy: -199.738494 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -57.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -493.248216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.248216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.248216 (E_RNA) where: Base-Base interactions energy: -315.056 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.803 local terms energy: -177.389100 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -396.803816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.803816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.803816 (E_RNA) where: Base-Base interactions energy: -224.073 where: short stacking energy: -117.177 Base-Backbone interact. energy: 0.684 local terms energy: -173.414767 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -422.215590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.215590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.215590 (E_RNA) where: Base-Base interactions energy: -240.090 where: short stacking energy: -131.069 Base-Backbone interact. energy: -1.119 local terms energy: -181.006447 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -28.144 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: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -293.020839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.020839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.020839 (E_RNA) where: Base-Base interactions energy: -143.143 where: short stacking energy: -83.683 Base-Backbone interact. energy: -0.977 local terms energy: -148.901486 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -812.658604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.658604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.658604 (E_RNA) where: Base-Base interactions energy: -561.480 where: short stacking energy: -261.219 Base-Backbone interact. energy: -0.341 local terms energy: -250.837224 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -79.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -743.602726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.602726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.602726 (E_RNA) where: Base-Base interactions energy: -515.774 where: short stacking energy: -218.965 Base-Backbone interact. energy: -0.543 local terms energy: -227.285930 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -66.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -714.189489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.189489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.189489 (E_RNA) where: Base-Base interactions energy: -492.081 where: short stacking energy: -214.392 Base-Backbone interact. energy: 0.962 local terms energy: -223.069734 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -60.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -694.134734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.134734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.134734 (E_RNA) where: Base-Base interactions energy: -465.444 where: short stacking energy: -211.247 Base-Backbone interact. energy: -1.217 local terms energy: -227.473703 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -33.889 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: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -665.574659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.574659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.574659 (E_RNA) where: Base-Base interactions energy: -443.858 where: short stacking energy: -197.864 Base-Backbone interact. energy: -0.454 local terms energy: -221.262764 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -628.518191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.518191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.518191 (E_RNA) where: Base-Base interactions energy: -422.692 where: short stacking energy: -203.239 Base-Backbone interact. energy: -0.329 local terms energy: -205.497014 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -51.996 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: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -481.063528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.063528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.063528 (E_RNA) where: Base-Base interactions energy: -307.525 where: short stacking energy: -140.886 Base-Backbone interact. energy: -0.248 local terms energy: -173.290838 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -406.649935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.649935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.649935 (E_RNA) where: Base-Base interactions energy: -231.553 where: short stacking energy: -131.861 Base-Backbone interact. energy: -0.766 local terms energy: -174.331598 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -410.044453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.044453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.044453 (E_RNA) where: Base-Base interactions energy: -235.906 where: short stacking energy: -113.229 Base-Backbone interact. energy: -1.185 local terms energy: -172.954219 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -20.935 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -308.850535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.850535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.850535 (E_RNA) where: Base-Base interactions energy: -161.611 where: short stacking energy: -91.447 Base-Backbone interact. energy: -0.991 local terms energy: -146.248356 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -14.164 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -818.168461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.168461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.168461 (E_RNA) where: Base-Base interactions energy: -555.703 where: short stacking energy: -250.789 Base-Backbone interact. energy: -1.259 local terms energy: -261.206868 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -77.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -750.077129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.077129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.077129 (E_RNA) where: Base-Base interactions energy: -508.340 where: short stacking energy: -221.472 Base-Backbone interact. energy: -0.100 local terms energy: -241.637087 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -58.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -719.287643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.287643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.287643 (E_RNA) where: Base-Base interactions energy: -481.470 where: short stacking energy: -220.074 Base-Backbone interact. energy: -0.741 local terms energy: -237.077328 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -67.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -712.527093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.527093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.527093 (E_RNA) where: Base-Base interactions energy: -482.768 where: short stacking energy: -223.653 Base-Backbone interact. energy: -0.822 local terms energy: -228.937710 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -69.349 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: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -673.681349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.681349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.681349 (E_RNA) where: Base-Base interactions energy: -453.658 where: short stacking energy: -216.540 Base-Backbone interact. energy: -0.448 local terms energy: -219.576048 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -622.907507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.907507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.907507 (E_RNA) where: Base-Base interactions energy: -424.524 where: short stacking energy: -206.130 Base-Backbone interact. energy: -1.016 local terms energy: -197.367578 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -48.203 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: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -435.064059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.064059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.064059 (E_RNA) where: Base-Base interactions energy: -273.688 where: short stacking energy: -138.430 Base-Backbone interact. energy: -1.354 local terms energy: -160.022154 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -22.352 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -461.155947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.155947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.155947 (E_RNA) where: Base-Base interactions energy: -278.450 where: short stacking energy: -140.747 Base-Backbone interact. energy: 1.045 local terms energy: -183.750374 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -353.435912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.435912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.435912 (E_RNA) where: Base-Base interactions energy: -191.138 where: short stacking energy: -97.682 Base-Backbone interact. energy: -0.339 local terms energy: -161.959300 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -28.276 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -309.431063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.431063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.431063 (E_RNA) where: Base-Base interactions energy: -167.211 where: short stacking energy: -91.035 Base-Backbone interact. energy: -1.007 local terms energy: -141.212646 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -762.913110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.913110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.913110 (E_RNA) where: Base-Base interactions energy: -516.917 where: short stacking energy: -228.589 Base-Backbone interact. energy: -0.842 local terms energy: -245.154199 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -63.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -809.972151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.972151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.972151 (E_RNA) where: Base-Base interactions energy: -553.500 where: short stacking energy: -244.693 Base-Backbone interact. energy: -1.149 local terms energy: -255.323087 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -82.404 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: 212 Temperature: 1.000000 Total energy: -738.962024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.962024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.962024 (E_RNA) where: Base-Base interactions energy: -514.482 where: short stacking energy: -235.695 Base-Backbone interact. energy: -0.459 local terms energy: -224.020529 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -59.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -717.616465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.616465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.616465 (E_RNA) where: Base-Base interactions energy: -481.483 where: short stacking energy: -201.515 Base-Backbone interact. energy: -0.839 local terms energy: -235.294469 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -649.223539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.223539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.223539 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -200.928 Base-Backbone interact. energy: -0.489 local terms energy: -214.739574 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -59.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -557.772763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.772763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.772763 (E_RNA) where: Base-Base interactions energy: -376.906 where: short stacking energy: -179.101 Base-Backbone interact. energy: -0.255 local terms energy: -180.611598 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -42.237 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -503.420308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.420308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.420308 (E_RNA) where: Base-Base interactions energy: -318.952 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.386 local terms energy: -184.082427 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -39.561 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: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -419.081060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.081060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.081060 (E_RNA) where: Base-Base interactions energy: -274.231 where: short stacking energy: -126.166 Base-Backbone interact. energy: -1.651 local terms energy: -143.198789 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -16.076 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: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -346.311183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.311183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.311183 (E_RNA) where: Base-Base interactions energy: -186.155 where: short stacking energy: -101.547 Base-Backbone interact. energy: -0.956 local terms energy: -159.200215 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -24.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -313.134840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.134840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.134840 (E_RNA) where: Base-Base interactions energy: -176.369 where: short stacking energy: -102.778 Base-Backbone interact. energy: -2.639 local terms energy: -134.126718 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -19.273 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: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -767.013829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.013829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.013829 (E_RNA) where: Base-Base interactions energy: -513.131 where: short stacking energy: -226.867 Base-Backbone interact. energy: -1.299 local terms energy: -252.584200 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -62.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -803.271264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.271264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.271264 (E_RNA) where: Base-Base interactions energy: -553.848 where: short stacking energy: -247.977 Base-Backbone interact. energy: -0.209 local terms energy: -249.213928 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -75.711 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: 213 Temperature: 1.000000 Total energy: -738.316919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.316919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.316919 (E_RNA) where: Base-Base interactions energy: -496.625 where: short stacking energy: -241.891 Base-Backbone interact. energy: -0.529 local terms energy: -241.163083 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -69.951 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: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -711.231816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.231816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.231816 (E_RNA) where: Base-Base interactions energy: -484.627 where: short stacking energy: -197.927 Base-Backbone interact. energy: 0.592 local terms energy: -227.196361 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -58.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -652.737446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.737446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.737446 (E_RNA) where: Base-Base interactions energy: -434.075 where: short stacking energy: -189.801 Base-Backbone interact. energy: -1.448 local terms energy: -217.214316 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -54.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -602.200270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.200270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.200270 (E_RNA) where: Base-Base interactions energy: -402.833 where: short stacking energy: -187.788 Base-Backbone interact. energy: -0.587 local terms energy: -198.779737 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -495.568644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.568644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.568644 (E_RNA) where: Base-Base interactions energy: -313.829 where: short stacking energy: -140.376 Base-Backbone interact. energy: -0.007 local terms energy: -181.732339 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -30.649 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: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -453.463987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.463987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.463987 (E_RNA) where: Base-Base interactions energy: -286.877 where: short stacking energy: -144.820 Base-Backbone interact. energy: 3.486 local terms energy: -170.072931 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -340.866242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.866242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.866242 (E_RNA) where: Base-Base interactions energy: -201.474 where: short stacking energy: -100.557 Base-Backbone interact. energy: 0.721 local terms energy: -140.113135 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -14.536 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: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -305.758904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.758904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.758904 (E_RNA) where: Base-Base interactions energy: -170.497 where: short stacking energy: -79.786 Base-Backbone interact. energy: 1.251 local terms energy: -136.512189 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -5.494 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: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -812.519147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.519147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.519147 (E_RNA) where: Base-Base interactions energy: -555.403 where: short stacking energy: -266.235 Base-Backbone interact. energy: -0.516 local terms energy: -256.601020 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -80.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -755.118062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.118062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.118062 (E_RNA) where: Base-Base interactions energy: -511.554 where: short stacking energy: -218.145 Base-Backbone interact. energy: -0.392 local terms energy: -243.171917 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -39.229 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: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -741.773152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.773152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.773152 (E_RNA) where: Base-Base interactions energy: -502.517 where: short stacking energy: -229.430 Base-Backbone interact. energy: 0.493 local terms energy: -239.748954 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -61.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -683.639399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.639399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.639399 (E_RNA) where: Base-Base interactions energy: -468.729 where: short stacking energy: -195.182 Base-Backbone interact. energy: -0.218 local terms energy: -214.691713 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -688.860619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.860619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.860619 (E_RNA) where: Base-Base interactions energy: -471.648 where: short stacking energy: -208.010 Base-Backbone interact. energy: -0.640 local terms energy: -216.572580 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -56.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -572.011684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.011684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.011684 (E_RNA) where: Base-Base interactions energy: -381.772 where: short stacking energy: -160.905 Base-Backbone interact. energy: 0.685 local terms energy: -190.924293 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -505.875570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.875570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.875570 (E_RNA) where: Base-Base interactions energy: -312.591 where: short stacking energy: -169.122 Base-Backbone interact. energy: -1.042 local terms energy: -192.242407 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -443.068494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.068494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.068494 (E_RNA) where: Base-Base interactions energy: -296.697 where: short stacking energy: -134.143 Base-Backbone interact. energy: -0.652 local terms energy: -145.719756 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -20.795 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: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -322.029159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.029159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.029159 (E_RNA) where: Base-Base interactions energy: -165.077 where: short stacking energy: -105.511 Base-Backbone interact. energy: 0.053 local terms energy: -157.004706 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -270.995018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.995018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.995018 (E_RNA) where: Base-Base interactions energy: -157.773 where: short stacking energy: -95.972 Base-Backbone interact. energy: 1.254 local terms energy: -114.475828 where: bonds (distance) C4'-P energy: -35.045 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -798.363323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.363323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.363323 (E_RNA) where: Base-Base interactions energy: -543.969 where: short stacking energy: -263.213 Base-Backbone interact. energy: -1.034 local terms energy: -253.359999 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -77.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -752.692999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.692999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.692999 (E_RNA) where: Base-Base interactions energy: -515.300 where: short stacking energy: -234.360 Base-Backbone interact. energy: 1.116 local terms energy: -238.508924 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -34.937 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: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -754.530302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.530302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.530302 (E_RNA) where: Base-Base interactions energy: -517.311 where: short stacking energy: -231.385 Base-Backbone interact. energy: -0.655 local terms energy: -236.563871 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -65.613 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: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -686.165511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.165511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.165511 (E_RNA) where: Base-Base interactions energy: -472.643 where: short stacking energy: -198.059 Base-Backbone interact. energy: -0.525 local terms energy: -212.998070 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -653.730940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.730940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.730940 (E_RNA) where: Base-Base interactions energy: -457.167 where: short stacking energy: -194.088 Base-Backbone interact. energy: 1.439 local terms energy: -198.003566 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.864 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: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -610.905452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.905452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.905452 (E_RNA) where: Base-Base interactions energy: -420.008 where: short stacking energy: -185.053 Base-Backbone interact. energy: -0.681 local terms energy: -190.216685 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -506.504989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.504989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.504989 (E_RNA) where: Base-Base interactions energy: -325.682 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.561 local terms energy: -180.261996 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -448.992736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.992736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.992736 (E_RNA) where: Base-Base interactions energy: -264.476 where: short stacking energy: -133.128 Base-Backbone interact. energy: 0.982 local terms energy: -185.498614 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -280.158497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.158497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.158497 (E_RNA) where: Base-Base interactions energy: -149.230 where: short stacking energy: -92.808 Base-Backbone interact. energy: -0.604 local terms energy: -130.324338 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: 0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -281.800315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.800315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.800315 (E_RNA) where: Base-Base interactions energy: -142.490 where: short stacking energy: -93.607 Base-Backbone interact. energy: -1.421 local terms energy: -137.889183 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: 3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -818.068491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.068491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.068491 (E_RNA) where: Base-Base interactions energy: -560.047 where: short stacking energy: -252.736 Base-Backbone interact. energy: -0.116 local terms energy: -257.905971 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -38.426 tors. eta vs tors. theta energy: -77.734 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: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -759.838751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.838751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.838751 (E_RNA) where: Base-Base interactions energy: -525.288 where: short stacking energy: -239.480 Base-Backbone interact. energy: -1.763 local terms energy: -232.787143 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -62.428 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: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -742.538986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.538986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.538986 (E_RNA) where: Base-Base interactions energy: -505.510 where: short stacking energy: -221.631 Base-Backbone interact. energy: -0.597 local terms energy: -236.432020 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -66.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -697.300508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.300508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.300508 (E_RNA) where: Base-Base interactions energy: -487.200 where: short stacking energy: -204.167 Base-Backbone interact. energy: -0.119 local terms energy: -209.981379 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -54.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -669.151492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.151492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.151492 (E_RNA) where: Base-Base interactions energy: -461.122 where: short stacking energy: -213.718 Base-Backbone interact. energy: -0.551 local terms energy: -207.478447 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -34.502 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: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -602.887044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.887044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.887044 (E_RNA) where: Base-Base interactions energy: -406.089 where: short stacking energy: -176.180 Base-Backbone interact. energy: -1.396 local terms energy: -195.402565 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -46.970 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: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -516.541381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.541381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.541381 (E_RNA) where: Base-Base interactions energy: -331.457 where: short stacking energy: -143.105 Base-Backbone interact. energy: -0.488 local terms energy: -184.596077 where: bonds (distance) C4'-P energy: -38.322 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -521.354467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.354467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.354467 (E_RNA) where: Base-Base interactions energy: -332.796 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.656 local terms energy: -187.902033 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -41.987 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: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -279.384139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.384139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.384139 (E_RNA) where: Base-Base interactions energy: -127.912 where: short stacking energy: -80.654 Base-Backbone interact. energy: -0.425 local terms energy: -151.047416 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -7.044 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: 216 Temperature: 1.350000 Total energy: -288.054976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.054976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.054976 (E_RNA) where: Base-Base interactions energy: -142.394 where: short stacking energy: -82.205 Base-Backbone interact. energy: -1.800 local terms energy: -143.861630 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -797.801429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.801429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.801429 (E_RNA) where: Base-Base interactions energy: -543.628 where: short stacking energy: -251.989 Base-Backbone interact. energy: -1.239 local terms energy: -252.934790 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -75.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -747.718502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.718502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.718502 (E_RNA) where: Base-Base interactions energy: -519.329 where: short stacking energy: -228.080 Base-Backbone interact. energy: -0.479 local terms energy: -227.911193 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -38.428 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -62.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -737.054738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.054738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.054738 (E_RNA) where: Base-Base interactions energy: -502.681 where: short stacking energy: -227.548 Base-Backbone interact. energy: -0.769 local terms energy: -233.604752 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -63.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -703.513709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.513709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.513709 (E_RNA) where: Base-Base interactions energy: -489.551 where: short stacking energy: -221.110 Base-Backbone interact. energy: -0.202 local terms energy: -213.760923 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -57.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -664.384089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.384089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.384089 (E_RNA) where: Base-Base interactions energy: -464.934 where: short stacking energy: -193.454 Base-Backbone interact. energy: -0.283 local terms energy: -199.166503 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -621.546934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.546934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.546934 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -181.052 Base-Backbone interact. energy: -1.293 local terms energy: -187.986225 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -46.712 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: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -534.617035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.617035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.617035 (E_RNA) where: Base-Base interactions energy: -341.620 where: short stacking energy: -171.221 Base-Backbone interact. energy: -1.068 local terms energy: -191.929728 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -39.459 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: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -491.690229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.690229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.690229 (E_RNA) where: Base-Base interactions energy: -328.909 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.426 local terms energy: -162.355243 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -292.538436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.538436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.538436 (E_RNA) where: Base-Base interactions energy: -143.057 where: short stacking energy: -106.751 Base-Backbone interact. energy: 0.906 local terms energy: -150.387841 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -295.057810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.057810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.057810 (E_RNA) where: Base-Base interactions energy: -168.070 where: short stacking energy: -86.677 Base-Backbone interact. energy: 0.070 local terms energy: -127.058000 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -798.830093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.830093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.830093 (E_RNA) where: Base-Base interactions energy: -548.198 where: short stacking energy: -253.051 Base-Backbone interact. energy: -0.346 local terms energy: -250.285913 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -74.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -756.149354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.149354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.149354 (E_RNA) where: Base-Base interactions energy: -516.894 where: short stacking energy: -226.732 Base-Backbone interact. energy: -1.771 local terms energy: -237.485056 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -64.945 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -740.646063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.646063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.646063 (E_RNA) where: Base-Base interactions energy: -499.299 where: short stacking energy: -223.156 Base-Backbone interact. energy: -1.070 local terms energy: -240.277516 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -63.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -688.978477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.978477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.978477 (E_RNA) where: Base-Base interactions energy: -486.487 where: short stacking energy: -209.652 Base-Backbone interact. energy: -0.136 local terms energy: -202.354774 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -24.405 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: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -659.024301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.024301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.024301 (E_RNA) where: Base-Base interactions energy: -449.907 where: short stacking energy: -197.484 Base-Backbone interact. energy: -0.595 local terms energy: -208.522586 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -26.928 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: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -615.654540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.654540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.654540 (E_RNA) where: Base-Base interactions energy: -428.757 where: short stacking energy: -178.735 Base-Backbone interact. energy: 0.859 local terms energy: -187.756929 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -532.584475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.584475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.584475 (E_RNA) where: Base-Base interactions energy: -356.122 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.000 local terms energy: -176.461590 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -26.569 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: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -523.555243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.555243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.555243 (E_RNA) where: Base-Base interactions energy: -338.309 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.446 local terms energy: -184.800058 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -302.820251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.820251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.820251 (E_RNA) where: Base-Base interactions energy: -164.373 where: short stacking energy: -90.061 Base-Backbone interact. energy: -0.422 local terms energy: -138.025673 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -268.551118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.551118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.551118 (E_RNA) where: Base-Base interactions energy: -133.908 where: short stacking energy: -82.383 Base-Backbone interact. energy: -1.189 local terms energy: -133.453623 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -0.375 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: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -797.786612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.786612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.786612 (E_RNA) where: Base-Base interactions energy: -550.191 where: short stacking energy: -255.529 Base-Backbone interact. energy: 2.002 local terms energy: -249.597486 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -74.970 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: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -756.970395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.970395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.970395 (E_RNA) where: Base-Base interactions energy: -533.403 where: short stacking energy: -217.975 Base-Backbone interact. energy: -1.173 local terms energy: -222.394382 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -53.931 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: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -741.662708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.662708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.662708 (E_RNA) where: Base-Base interactions energy: -519.881 where: short stacking energy: -227.583 Base-Backbone interact. energy: -1.115 local terms energy: -220.666385 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -57.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -671.231102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.231102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.231102 (E_RNA) where: Base-Base interactions energy: -461.240 where: short stacking energy: -202.888 Base-Backbone interact. energy: -1.424 local terms energy: -208.566914 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -58.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -646.854583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.854583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.854583 (E_RNA) where: Base-Base interactions energy: -435.524 where: short stacking energy: -184.887 Base-Backbone interact. energy: -0.108 local terms energy: -211.223154 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -47.590 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: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -620.999674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.999674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.999674 (E_RNA) where: Base-Base interactions energy: -445.640 where: short stacking energy: -181.562 Base-Backbone interact. energy: 1.131 local terms energy: -176.490769 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -509.441173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.441173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.441173 (E_RNA) where: Base-Base interactions energy: -308.977 where: short stacking energy: -158.168 Base-Backbone interact. energy: -0.378 local terms energy: -200.085943 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -40.511 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -521.887953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.887953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.887953 (E_RNA) where: Base-Base interactions energy: -341.081 where: short stacking energy: -164.262 Base-Backbone interact. energy: 1.753 local terms energy: -182.560460 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -278.432534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.432534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.432534 (E_RNA) where: Base-Base interactions energy: -146.459 where: short stacking energy: -84.178 Base-Backbone interact. energy: -0.321 local terms energy: -131.651779 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: 0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -280.049085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.049085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.049085 (E_RNA) where: Base-Base interactions energy: -134.743 where: short stacking energy: -79.210 Base-Backbone interact. energy: -0.757 local terms energy: -144.548996 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -6.105 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: 220 Temperature: 0.900000 Total energy: -803.365374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.365374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.365374 (E_RNA) where: Base-Base interactions energy: -553.781 where: short stacking energy: -252.093 Base-Backbone interact. energy: -1.540 local terms energy: -248.043686 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -76.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -732.818954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.818954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.818954 (E_RNA) where: Base-Base interactions energy: -504.019 where: short stacking energy: -210.111 Base-Backbone interact. energy: -0.122 local terms energy: -228.678447 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -56.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -735.991916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.991916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.991916 (E_RNA) where: Base-Base interactions energy: -509.519 where: short stacking energy: -212.891 Base-Backbone interact. energy: 0.031 local terms energy: -226.504088 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -57.997 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: 220 Temperature: 1.050000 Total energy: -669.474486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.474486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.474486 (E_RNA) where: Base-Base interactions energy: -456.573 where: short stacking energy: -197.832 Base-Backbone interact. energy: -0.396 local terms energy: -212.504899 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -51.859 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: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -669.103675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.103675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.103675 (E_RNA) where: Base-Base interactions energy: -443.410 where: short stacking energy: -204.313 Base-Backbone interact. energy: -0.685 local terms energy: -225.009151 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -59.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -624.617209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.617209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.617209 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -172.964 Base-Backbone interact. energy: -0.636 local terms energy: -198.045870 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -549.951260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.951260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.951260 (E_RNA) where: Base-Base interactions energy: -350.408 where: short stacking energy: -176.258 Base-Backbone interact. energy: 2.167 local terms energy: -201.710543 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -47.334 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: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -514.464702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.464702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.464702 (E_RNA) where: Base-Base interactions energy: -331.579 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.799 local terms energy: -182.086739 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -336.589185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.589185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.589185 (E_RNA) where: Base-Base interactions energy: -184.877 where: short stacking energy: -90.894 Base-Backbone interact. energy: -0.745 local terms energy: -150.967689 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -300.972641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.972641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.972641 (E_RNA) where: Base-Base interactions energy: -161.114 where: short stacking energy: -101.187 Base-Backbone interact. energy: 0.121 local terms energy: -139.979146 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -800.059001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.059001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.059001 (E_RNA) where: Base-Base interactions energy: -548.671 where: short stacking energy: -258.820 Base-Backbone interact. energy: -1.260 local terms energy: -250.127719 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -70.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -746.199269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.199269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.199269 (E_RNA) where: Base-Base interactions energy: -514.010 where: short stacking energy: -226.140 Base-Backbone interact. energy: -0.267 local terms energy: -231.922419 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -62.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -739.550880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.550880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.550880 (E_RNA) where: Base-Base interactions energy: -510.896 where: short stacking energy: -207.116 Base-Backbone interact. energy: -1.076 local terms energy: -227.579212 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -55.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -676.778693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.778693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.778693 (E_RNA) where: Base-Base interactions energy: -472.954 where: short stacking energy: -193.469 Base-Backbone interact. energy: -0.408 local terms energy: -203.417409 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -56.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -663.204751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.204751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.204751 (E_RNA) where: Base-Base interactions energy: -453.716 where: short stacking energy: -185.649 Base-Backbone interact. energy: -1.435 local terms energy: -208.053958 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -656.024788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.024788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.024788 (E_RNA) where: Base-Base interactions energy: -465.861 where: short stacking energy: -195.757 Base-Backbone interact. energy: 1.499 local terms energy: -191.662442 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -45.998 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: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -515.909869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.909869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.909869 (E_RNA) where: Base-Base interactions energy: -319.362 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.372 local terms energy: -196.175175 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -511.731905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.731905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.731905 (E_RNA) where: Base-Base interactions energy: -336.427 where: short stacking energy: -158.862 Base-Backbone interact. energy: 0.095 local terms energy: -175.399637 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -331.026192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.026192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.026192 (E_RNA) where: Base-Base interactions energy: -186.255 where: short stacking energy: -99.657 Base-Backbone interact. energy: -1.263 local terms energy: -143.508273 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -290.161962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.161962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.161962 (E_RNA) where: Base-Base interactions energy: -153.977 where: short stacking energy: -103.207 Base-Backbone interact. energy: 1.296 local terms energy: -137.480907 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -811.910235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.910235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.910235 (E_RNA) where: Base-Base interactions energy: -567.460 where: short stacking energy: -253.152 Base-Backbone interact. energy: -2.417 local terms energy: -242.032810 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -77.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -751.544383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.544383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.544383 (E_RNA) where: Base-Base interactions energy: -527.071 where: short stacking energy: -221.619 Base-Backbone interact. energy: -0.451 local terms energy: -224.022379 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -57.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -727.069968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.069968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.069968 (E_RNA) where: Base-Base interactions energy: -508.893 where: short stacking energy: -212.620 Base-Backbone interact. energy: 0.489 local terms energy: -218.666248 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -53.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -679.334424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.334424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.334424 (E_RNA) where: Base-Base interactions energy: -457.529 where: short stacking energy: -202.629 Base-Backbone interact. energy: 0.200 local terms energy: -222.005561 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -57.373 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: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -641.343290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.343290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.343290 (E_RNA) where: Base-Base interactions energy: -430.956 where: short stacking energy: -191.758 Base-Backbone interact. energy: -0.226 local terms energy: -210.160592 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -47.099 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: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -649.207327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.207327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.207327 (E_RNA) where: Base-Base interactions energy: -452.673 where: short stacking energy: -172.233 Base-Backbone interact. energy: -3.027 local terms energy: -193.507001 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -546.238632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.238632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.238632 (E_RNA) where: Base-Base interactions energy: -363.703 where: short stacking energy: -178.097 Base-Backbone interact. energy: -1.027 local terms energy: -181.508713 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -36.281 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -525.642669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.642669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.642669 (E_RNA) where: Base-Base interactions energy: -332.328 where: short stacking energy: -169.319 Base-Backbone interact. energy: -2.280 local terms energy: -191.033960 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -40.887 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: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -337.529429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.529429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.529429 (E_RNA) where: Base-Base interactions energy: -197.740 where: short stacking energy: -108.093 Base-Backbone interact. energy: -1.205 local terms energy: -138.584806 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -284.468359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.468359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.468359 (E_RNA) where: Base-Base interactions energy: -154.015 where: short stacking energy: -73.948 Base-Backbone interact. energy: -0.338 local terms energy: -130.115741 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -4.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -808.389108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.389108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.389108 (E_RNA) where: Base-Base interactions energy: -561.872 where: short stacking energy: -261.012 Base-Backbone interact. energy: -1.284 local terms energy: -245.233935 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -77.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -762.925000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.925000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.925000 (E_RNA) where: Base-Base interactions energy: -537.039 where: short stacking energy: -220.970 Base-Backbone interact. energy: 0.489 local terms energy: -226.374497 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -61.190 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: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -750.885113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.885113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.885113 (E_RNA) where: Base-Base interactions energy: -509.699 where: short stacking energy: -224.558 Base-Backbone interact. energy: -1.063 local terms energy: -240.123132 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -63.797 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: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -694.510663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.510663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.510663 (E_RNA) where: Base-Base interactions energy: -459.712 where: short stacking energy: -223.878 Base-Backbone interact. energy: -0.759 local terms energy: -234.039048 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -64.214 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: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -647.705287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.705287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.705287 (E_RNA) where: Base-Base interactions energy: -449.982 where: short stacking energy: -205.857 Base-Backbone interact. energy: 4.731 local terms energy: -202.454218 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -646.910670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.910670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.910670 (E_RNA) where: Base-Base interactions energy: -445.789 where: short stacking energy: -185.077 Base-Backbone interact. energy: -2.430 local terms energy: -198.692371 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -42.597 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: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -538.780833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.780833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.780833 (E_RNA) where: Base-Base interactions energy: -346.276 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.902 local terms energy: -191.603054 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -499.898786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.898786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.898786 (E_RNA) where: Base-Base interactions energy: -313.208 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.666 local terms energy: -186.024112 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -37.704 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: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -377.616835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.616835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.616835 (E_RNA) where: Base-Base interactions energy: -232.445 where: short stacking energy: -109.507 Base-Backbone interact. energy: 1.312 local terms energy: -146.483614 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -327.834592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.834592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.834592 (E_RNA) where: Base-Base interactions energy: -197.517 where: short stacking energy: -84.664 Base-Backbone interact. energy: 1.804 local terms energy: -132.121579 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -7.741 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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -815.137364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.137364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.137364 (E_RNA) where: Base-Base interactions energy: -559.355 where: short stacking energy: -256.390 Base-Backbone interact. energy: -0.092 local terms energy: -255.690363 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -71.549 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: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -740.227205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.227205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.227205 (E_RNA) where: Base-Base interactions energy: -511.997 where: short stacking energy: -211.342 Base-Backbone interact. energy: -0.298 local terms energy: -227.932142 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -57.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -756.855129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.855129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.855129 (E_RNA) where: Base-Base interactions energy: -520.592 where: short stacking energy: -231.628 Base-Backbone interact. energy: 0.277 local terms energy: -236.539648 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -72.769 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: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -710.964551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.964551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.964551 (E_RNA) where: Base-Base interactions energy: -472.859 where: short stacking energy: -220.058 Base-Backbone interact. energy: -0.165 local terms energy: -237.941354 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -61.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -672.886984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.886984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.886984 (E_RNA) where: Base-Base interactions energy: -450.655 where: short stacking energy: -202.518 Base-Backbone interact. energy: -0.731 local terms energy: -221.500134 where: bonds (distance) C4'-P energy: -45.982 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -63.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -619.316421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.316421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.316421 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -166.097 Base-Backbone interact. energy: 0.523 local terms energy: -191.466425 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -534.394739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.394739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.394739 (E_RNA) where: Base-Base interactions energy: -355.569 where: short stacking energy: -171.760 Base-Backbone interact. energy: 3.067 local terms energy: -181.893089 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -44.451 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: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -458.358996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.358996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.358996 (E_RNA) where: Base-Base interactions energy: -293.180 where: short stacking energy: -142.380 Base-Backbone interact. energy: 1.548 local terms energy: -166.727294 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -310.737039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.737039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.737039 (E_RNA) where: Base-Base interactions energy: -171.467 where: short stacking energy: -95.084 Base-Backbone interact. energy: 1.532 local terms energy: -140.802142 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -8.537 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: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -354.902840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.902840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.902840 (E_RNA) where: Base-Base interactions energy: -222.738 where: short stacking energy: -113.124 Base-Backbone interact. energy: -0.808 local terms energy: -131.357749 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -14.470 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: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -814.179792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.179792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.179792 (E_RNA) where: Base-Base interactions energy: -572.305 where: short stacking energy: -245.397 Base-Backbone interact. energy: -0.507 local terms energy: -241.367347 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -71.365 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: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -766.629130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.629130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.629130 (E_RNA) where: Base-Base interactions energy: -522.110 where: short stacking energy: -249.771 Base-Backbone interact. energy: 2.842 local terms energy: -247.361385 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -67.643 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: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -732.417081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.417081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.417081 (E_RNA) where: Base-Base interactions energy: -539.524 where: short stacking energy: -227.835 Base-Backbone interact. energy: 1.854 local terms energy: -194.746524 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -666.518885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.518885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.518885 (E_RNA) where: Base-Base interactions energy: -447.110 where: short stacking energy: -212.407 Base-Backbone interact. energy: -0.412 local terms energy: -218.996433 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -60.222 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: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -669.458435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.458435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.458435 (E_RNA) where: Base-Base interactions energy: -459.693 where: short stacking energy: -216.440 Base-Backbone interact. energy: -0.138 local terms energy: -209.627235 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -57.170 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: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -639.640259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.640259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.640259 (E_RNA) where: Base-Base interactions energy: -441.275 where: short stacking energy: -185.271 Base-Backbone interact. energy: -1.447 local terms energy: -196.917691 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -523.497510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.497510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.497510 (E_RNA) where: Base-Base interactions energy: -346.946 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.272 local terms energy: -176.280283 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -449.987481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.987481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.987481 (E_RNA) where: Base-Base interactions energy: -267.944 where: short stacking energy: -141.146 Base-Backbone interact. energy: -0.653 local terms energy: -181.390567 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -304.706367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.706367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.706367 (E_RNA) where: Base-Base interactions energy: -176.323 where: short stacking energy: -87.057 Base-Backbone interact. energy: -0.772 local terms energy: -127.611398 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -4.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -329.712472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.712472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.712472 (E_RNA) where: Base-Base interactions energy: -203.870 where: short stacking energy: -90.567 Base-Backbone interact. energy: 2.713 local terms energy: -128.556196 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -809.563467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.563467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.563467 (E_RNA) where: Base-Base interactions energy: -559.269 where: short stacking energy: -248.158 Base-Backbone interact. energy: -0.740 local terms energy: -249.554718 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -73.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -749.767211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.767211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.767211 (E_RNA) where: Base-Base interactions energy: -515.845 where: short stacking energy: -245.194 Base-Backbone interact. energy: -0.713 local terms energy: -233.209204 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -65.963 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -730.309912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.309912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.309912 (E_RNA) where: Base-Base interactions energy: -501.762 where: short stacking energy: -212.736 Base-Backbone interact. energy: -0.869 local terms energy: -227.679293 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -60.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -695.147183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.147183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.147183 (E_RNA) where: Base-Base interactions energy: -466.257 where: short stacking energy: -206.711 Base-Backbone interact. energy: -0.373 local terms energy: -228.517291 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -62.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -650.589777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.589777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.589777 (E_RNA) where: Base-Base interactions energy: -451.754 where: short stacking energy: -183.678 Base-Backbone interact. energy: -1.760 local terms energy: -197.076345 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -40.660 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -658.832818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.832818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.832818 (E_RNA) where: Base-Base interactions energy: -448.785 where: short stacking energy: -193.333 Base-Backbone interact. energy: -0.165 local terms energy: -209.882950 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -30.941 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: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -520.560137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.560137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.560137 (E_RNA) where: Base-Base interactions energy: -336.134 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.335 local terms energy: -184.091399 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -35.014 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: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -445.078950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.078950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.078950 (E_RNA) where: Base-Base interactions energy: -275.946 where: short stacking energy: -136.510 Base-Backbone interact. energy: -0.001 local terms energy: -169.132768 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -21.317 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: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -329.953936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.953936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.953936 (E_RNA) where: Base-Base interactions energy: -206.372 where: short stacking energy: -105.449 Base-Backbone interact. energy: -1.057 local terms energy: -122.524441 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.977 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: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -222.235362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.235362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.235362 (E_RNA) where: Base-Base interactions energy: -109.656 where: short stacking energy: -71.259 Base-Backbone interact. energy: 1.128 local terms energy: -113.707039 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: 5.123 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: 227 Temperature: 0.900000 Total energy: -818.798327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.798327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.798327 (E_RNA) where: Base-Base interactions energy: -572.189 where: short stacking energy: -252.312 Base-Backbone interact. energy: 0.585 local terms energy: -247.194881 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -77.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -748.492119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.492119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.492119 (E_RNA) where: Base-Base interactions energy: -512.818 where: short stacking energy: -224.890 Base-Backbone interact. energy: -0.812 local terms energy: -234.862465 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -67.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -729.514938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.514938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.514938 (E_RNA) where: Base-Base interactions energy: -508.653 where: short stacking energy: -234.723 Base-Backbone interact. energy: -0.212 local terms energy: -220.649718 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -44.245 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -63.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -673.264858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.264858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.264858 (E_RNA) where: Base-Base interactions energy: -475.863 where: short stacking energy: -184.254 Base-Backbone interact. energy: -0.799 local terms energy: -196.603436 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -678.653363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.653363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.653363 (E_RNA) where: Base-Base interactions energy: -455.940 where: short stacking energy: -207.487 Base-Backbone interact. energy: -0.462 local terms energy: -222.251756 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -58.158 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: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -619.032461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.032461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.032461 (E_RNA) where: Base-Base interactions energy: -414.991 where: short stacking energy: -182.318 Base-Backbone interact. energy: -0.706 local terms energy: -203.335112 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -528.797861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.797861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.797861 (E_RNA) where: Base-Base interactions energy: -341.510 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.734 local terms energy: -186.554320 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -36.264 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: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -467.877110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.877110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.877110 (E_RNA) where: Base-Base interactions energy: -295.160 where: short stacking energy: -120.582 Base-Backbone interact. energy: -0.709 local terms energy: -172.007813 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -24.385 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: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -336.880775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.880775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.880775 (E_RNA) where: Base-Base interactions energy: -183.324 where: short stacking energy: -98.321 Base-Backbone interact. energy: -0.311 local terms energy: -153.245894 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -198.990849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.990849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.990849 (E_RNA) where: Base-Base interactions energy: -58.310 where: short stacking energy: -49.423 Base-Backbone interact. energy: -0.727 local terms energy: -139.953892 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -820.356786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.356786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.356786 (E_RNA) where: Base-Base interactions energy: -571.831 where: short stacking energy: -247.654 Base-Backbone interact. energy: -1.081 local terms energy: -247.444837 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -72.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -755.603022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.603022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.603022 (E_RNA) where: Base-Base interactions energy: -524.685 where: short stacking energy: -232.905 Base-Backbone interact. energy: -0.217 local terms energy: -230.700543 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -30.928 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: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -694.476131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.476131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.476131 (E_RNA) where: Base-Base interactions energy: -482.035 where: short stacking energy: -207.183 Base-Backbone interact. energy: -0.421 local terms energy: -212.020601 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -54.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -654.516319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.516319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.516319 (E_RNA) where: Base-Base interactions energy: -461.365 where: short stacking energy: -193.536 Base-Backbone interact. energy: -0.697 local terms energy: -192.454293 where: bonds (distance) C4'-P energy: -35.611 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -38.700 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: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -662.066706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.066706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.066706 (E_RNA) where: Base-Base interactions energy: -457.475 where: short stacking energy: -212.006 Base-Backbone interact. energy: -0.505 local terms energy: -204.086330 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -656.794925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.794925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.794925 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -201.254 Base-Backbone interact. energy: -1.020 local terms energy: -219.032389 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -62.043 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: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -509.454602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.454602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.454602 (E_RNA) where: Base-Base interactions energy: -337.536 where: short stacking energy: -171.333 Base-Backbone interact. energy: -0.770 local terms energy: -171.148816 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -22.802 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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -491.083957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.083957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.083957 (E_RNA) where: Base-Base interactions energy: -319.996 where: short stacking energy: -141.579 Base-Backbone interact. energy: -1.818 local terms energy: -169.270527 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -265.812948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.812948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.812948 (E_RNA) where: Base-Base interactions energy: -112.120 where: short stacking energy: -75.601 Base-Backbone interact. energy: 0.018 local terms energy: -153.711170 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -267.229699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.229699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.229699 (E_RNA) where: Base-Base interactions energy: -135.541 where: short stacking energy: -82.920 Base-Backbone interact. energy: -1.142 local terms energy: -130.546628 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -11.846 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: 229 Temperature: 0.900000 Total energy: -821.212092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.212092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.212092 (E_RNA) where: Base-Base interactions energy: -569.368 where: short stacking energy: -258.223 Base-Backbone interact. energy: -0.216 local terms energy: -251.627616 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -77.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -738.253283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.253283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.253283 (E_RNA) where: Base-Base interactions energy: -508.811 where: short stacking energy: -224.936 Base-Backbone interact. energy: 1.091 local terms energy: -230.532860 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -730.374712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.374712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.374712 (E_RNA) where: Base-Base interactions energy: -515.824 where: short stacking energy: -215.267 Base-Backbone interact. energy: -0.766 local terms energy: -213.785309 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -57.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -676.214077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.214077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.214077 (E_RNA) where: Base-Base interactions energy: -464.407 where: short stacking energy: -206.101 Base-Backbone interact. energy: -1.015 local terms energy: -210.791898 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -54.133 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: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -647.350793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.350793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.350793 (E_RNA) where: Base-Base interactions energy: -465.642 where: short stacking energy: -176.219 Base-Backbone interact. energy: -1.707 local terms energy: -180.001952 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -661.471256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.471256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.471256 (E_RNA) where: Base-Base interactions energy: -445.597 where: short stacking energy: -199.430 Base-Backbone interact. energy: 0.171 local terms energy: -216.045263 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -58.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -499.008091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.008091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.008091 (E_RNA) where: Base-Base interactions energy: -313.460 where: short stacking energy: -173.079 Base-Backbone interact. energy: -1.310 local terms energy: -184.237478 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -490.028353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.028353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.028353 (E_RNA) where: Base-Base interactions energy: -323.773 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.873 local terms energy: -165.382728 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -240.186664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.186664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.186664 (E_RNA) where: Base-Base interactions energy: -99.172 where: short stacking energy: -79.049 Base-Backbone interact. energy: -0.296 local terms energy: -140.718645 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -267.581475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.581475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.581475 (E_RNA) where: Base-Base interactions energy: -128.785 where: short stacking energy: -78.498 Base-Backbone interact. energy: 2.153 local terms energy: -140.948771 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -10.121 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: 230 Temperature: 0.900000 Total energy: -822.870592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.870592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.870592 (E_RNA) where: Base-Base interactions energy: -564.882 where: short stacking energy: -245.783 Base-Backbone interact. energy: -0.769 local terms energy: -257.219733 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -73.823 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: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -746.420912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.420912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.420912 (E_RNA) where: Base-Base interactions energy: -528.923 where: short stacking energy: -234.083 Base-Backbone interact. energy: -0.768 local terms energy: -216.729261 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -63.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -756.674838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.674838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.674838 (E_RNA) where: Base-Base interactions energy: -521.275 where: short stacking energy: -226.038 Base-Backbone interact. energy: -1.571 local terms energy: -233.828475 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -67.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -693.817901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.817901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.817901 (E_RNA) where: Base-Base interactions energy: -466.382 where: short stacking energy: -216.318 Base-Backbone interact. energy: 0.017 local terms energy: -227.453377 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -64.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -676.703386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.703386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.703386 (E_RNA) where: Base-Base interactions energy: -462.032 where: short stacking energy: -204.515 Base-Backbone interact. energy: -0.406 local terms energy: -214.264890 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -68.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -645.951308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.951308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.951308 (E_RNA) where: Base-Base interactions energy: -448.236 where: short stacking energy: -180.613 Base-Backbone interact. energy: -1.682 local terms energy: -196.034018 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -33.151 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: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -527.393071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.393071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.393071 (E_RNA) where: Base-Base interactions energy: -341.001 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.800 local terms energy: -185.592423 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -39.357 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: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -505.771204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.771204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.771204 (E_RNA) where: Base-Base interactions energy: -316.663 where: short stacking energy: -147.181 Base-Backbone interact. energy: -0.885 local terms energy: -188.223062 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -36.857 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: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -301.951870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.951870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.951870 (E_RNA) where: Base-Base interactions energy: -164.627 where: short stacking energy: -84.888 Base-Backbone interact. energy: 2.102 local terms energy: -139.427324 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -5.609 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: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -240.962124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.962124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.962124 (E_RNA) where: Base-Base interactions energy: -105.105 where: short stacking energy: -65.759 Base-Backbone interact. energy: -1.336 local terms energy: -134.521145 where: bonds (distance) C4'-P energy: -35.332 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -0.996 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: 231 Temperature: 0.900000 Total energy: -820.575227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.575227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.575227 (E_RNA) where: Base-Base interactions energy: -562.127 where: short stacking energy: -244.663 Base-Backbone interact. energy: -0.865 local terms energy: -257.583592 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -73.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -767.658667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.658667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.658667 (E_RNA) where: Base-Base interactions energy: -530.948 where: short stacking energy: -233.706 Base-Backbone interact. energy: -0.089 local terms energy: -236.622345 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -69.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -731.121821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.121821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.121821 (E_RNA) where: Base-Base interactions energy: -500.199 where: short stacking energy: -241.461 Base-Backbone interact. energy: 0.766 local terms energy: -231.689343 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -32.575 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: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -716.928588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.928588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.928588 (E_RNA) where: Base-Base interactions energy: -489.896 where: short stacking energy: -223.516 Base-Backbone interact. energy: -0.793 local terms energy: -226.239337 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -34.798 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: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -672.182714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.182714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.182714 (E_RNA) where: Base-Base interactions energy: -449.825 where: short stacking energy: -201.864 Base-Backbone interact. energy: -0.902 local terms energy: -221.455027 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -56.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -637.443062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.443062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.443062 (E_RNA) where: Base-Base interactions energy: -460.301 where: short stacking energy: -173.588 Base-Backbone interact. energy: -2.108 local terms energy: -175.034065 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -27.033 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: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -515.185978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.185978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.185978 (E_RNA) where: Base-Base interactions energy: -344.060 where: short stacking energy: -154.457 Base-Backbone interact. energy: 0.266 local terms energy: -171.392501 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -36.631 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: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -544.503634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.503634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.503634 (E_RNA) where: Base-Base interactions energy: -349.264 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.671 local terms energy: -194.568511 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -319.714267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.714267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.714267 (E_RNA) where: Base-Base interactions energy: -163.376 where: short stacking energy: -88.507 Base-Backbone interact. energy: 0.020 local terms energy: -156.357625 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -206.571919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.571919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.571919 (E_RNA) where: Base-Base interactions energy: -67.230 where: short stacking energy: -65.011 Base-Backbone interact. energy: 0.054 local terms energy: -139.395624 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -774.722343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.722343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.722343 (E_RNA) where: Base-Base interactions energy: -525.050 where: short stacking energy: -235.172 Base-Backbone interact. energy: -0.095 local terms energy: -249.577122 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -65.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -812.419412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.419412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.419412 (E_RNA) where: Base-Base interactions energy: -566.221 where: short stacking energy: -250.521 Base-Backbone interact. energy: -1.364 local terms energy: -244.833883 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -75.323 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -738.090595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.090595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.090595 (E_RNA) where: Base-Base interactions energy: -503.596 where: short stacking energy: -216.695 Base-Backbone interact. energy: -0.686 local terms energy: -233.808370 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -59.100 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: 232 Temperature: 1.050000 Total energy: -704.357580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.357580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.357580 (E_RNA) where: Base-Base interactions energy: -479.122 where: short stacking energy: -210.243 Base-Backbone interact. energy: -0.128 local terms energy: -225.107061 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -62.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -712.536540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.536540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.536540 (E_RNA) where: Base-Base interactions energy: -484.443 where: short stacking energy: -226.231 Base-Backbone interact. energy: -0.489 local terms energy: -227.604157 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -62.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -624.627418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.627418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.627418 (E_RNA) where: Base-Base interactions energy: -433.329 where: short stacking energy: -176.140 Base-Backbone interact. energy: -0.426 local terms energy: -190.873020 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -532.710619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.710619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.710619 (E_RNA) where: Base-Base interactions energy: -345.045 where: short stacking energy: -162.483 Base-Backbone interact. energy: -1.190 local terms energy: -186.475461 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -484.740603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.740603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.740603 (E_RNA) where: Base-Base interactions energy: -313.919 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.891 local terms energy: -169.930064 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -37.724 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: 232 Temperature: 1.300000 Total energy: -324.492094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.492094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.492094 (E_RNA) where: Base-Base interactions energy: -169.553 where: short stacking energy: -110.902 Base-Backbone interact. energy: -0.759 local terms energy: -154.180548 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -205.817449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.817449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.817449 (E_RNA) where: Base-Base interactions energy: -69.649 where: short stacking energy: -51.152 Base-Backbone interact. energy: -0.495 local terms energy: -135.673307 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: 5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -777.200382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.200382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.200382 (E_RNA) where: Base-Base interactions energy: -523.188 where: short stacking energy: -236.328 Base-Backbone interact. energy: -0.660 local terms energy: -253.352105 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -40.545 tors. eta vs tors. theta energy: -68.008 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: 233 Temperature: 0.950000 Total energy: -803.209904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.209904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.209904 (E_RNA) where: Base-Base interactions energy: -557.808 where: short stacking energy: -249.280 Base-Backbone interact. energy: 0.341 local terms energy: -245.743220 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -77.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -741.962013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.962013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.962013 (E_RNA) where: Base-Base interactions energy: -518.219 where: short stacking energy: -229.586 Base-Backbone interact. energy: -0.388 local terms energy: -223.355457 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -53.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -723.860182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.860182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.860182 (E_RNA) where: Base-Base interactions energy: -490.384 where: short stacking energy: -227.232 Base-Backbone interact. energy: -0.427 local terms energy: -233.049391 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -62.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -677.988347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.988347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.988347 (E_RNA) where: Base-Base interactions energy: -458.277 where: short stacking energy: -211.690 Base-Backbone interact. energy: -0.245 local terms energy: -219.465743 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -629.848666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.848666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.848666 (E_RNA) where: Base-Base interactions energy: -450.908 where: short stacking energy: -171.997 Base-Backbone interact. energy: 2.081 local terms energy: -181.022190 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -34.293 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: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -540.866079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.866079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.866079 (E_RNA) where: Base-Base interactions energy: -347.622 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.773 local terms energy: -192.471765 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -452.151642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.151642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.151642 (E_RNA) where: Base-Base interactions energy: -304.816 where: short stacking energy: -130.750 Base-Backbone interact. energy: 0.515 local terms energy: -147.850324 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -11.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -323.342886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.342886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.342886 (E_RNA) where: Base-Base interactions energy: -181.716 where: short stacking energy: -94.925 Base-Backbone interact. energy: -0.458 local terms energy: -141.169067 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -25.693 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: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -214.837422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.837422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.837422 (E_RNA) where: Base-Base interactions energy: -89.941 where: short stacking energy: -60.055 Base-Backbone interact. energy: -1.004 local terms energy: -123.893029 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: 3.076 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: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -794.243482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.243482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.243482 (E_RNA) where: Base-Base interactions energy: -551.102 where: short stacking energy: -246.596 Base-Backbone interact. energy: -0.070 local terms energy: -243.071902 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -32.516 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: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -812.545760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.545760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.545760 (E_RNA) where: Base-Base interactions energy: -563.450 where: short stacking energy: -251.969 Base-Backbone interact. energy: -1.786 local terms energy: -247.310364 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -74.944 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: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -755.493086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.493086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.493086 (E_RNA) where: Base-Base interactions energy: -527.243 where: short stacking energy: -237.462 Base-Backbone interact. energy: 0.340 local terms energy: -228.590406 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -62.550 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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -703.191617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.191617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.191617 (E_RNA) where: Base-Base interactions energy: -478.478 where: short stacking energy: -206.702 Base-Backbone interact. energy: -0.423 local terms energy: -224.290953 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -40.294 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -61.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -675.504266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.504266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.504266 (E_RNA) where: Base-Base interactions energy: -460.016 where: short stacking energy: -201.857 Base-Backbone interact. energy: -0.057 local terms energy: -215.430929 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -55.648 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: 234 Temperature: 1.150000 Total energy: -631.998962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.998962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.998962 (E_RNA) where: Base-Base interactions energy: -444.000 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.930 local terms energy: -187.069213 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -535.551356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.551356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.551356 (E_RNA) where: Base-Base interactions energy: -351.199 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.007 local terms energy: -184.345326 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -40.024 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: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -510.393241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.393241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.393241 (E_RNA) where: Base-Base interactions energy: -334.827 where: short stacking energy: -151.317 Base-Backbone interact. energy: -1.255 local terms energy: -174.310812 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -358.071726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.071726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.071726 (E_RNA) where: Base-Base interactions energy: -212.163 where: short stacking energy: -112.531 Base-Backbone interact. energy: -0.600 local terms energy: -145.308951 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -201.104046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.104046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.104046 (E_RNA) where: Base-Base interactions energy: -71.925 where: short stacking energy: -51.864 Base-Backbone interact. energy: -0.535 local terms energy: -128.643482 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -12.518 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: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -786.517109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.517109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.517109 (E_RNA) where: Base-Base interactions energy: -543.480 where: short stacking energy: -240.340 Base-Backbone interact. energy: -0.437 local terms energy: -242.600059 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -68.006 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: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -785.375765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.375765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.375765 (E_RNA) where: Base-Base interactions energy: -537.954 where: short stacking energy: -250.381 Base-Backbone interact. energy: -0.161 local terms energy: -247.261460 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -31.641 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -754.058187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.058187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.058187 (E_RNA) where: Base-Base interactions energy: -511.469 where: short stacking energy: -242.411 Base-Backbone interact. energy: -0.065 local terms energy: -242.523982 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -65.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -695.946861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.946861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.946861 (E_RNA) where: Base-Base interactions energy: -471.732 where: short stacking energy: -213.128 Base-Backbone interact. energy: 2.271 local terms energy: -226.486383 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -62.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -688.053164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.053164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.053164 (E_RNA) where: Base-Base interactions energy: -464.387 where: short stacking energy: -212.037 Base-Backbone interact. energy: -0.146 local terms energy: -223.520392 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -59.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -640.076282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.076282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.076282 (E_RNA) where: Base-Base interactions energy: -446.365 where: short stacking energy: -178.359 Base-Backbone interact. energy: -0.775 local terms energy: -192.935970 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -45.251 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: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -544.731170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.731170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.731170 (E_RNA) where: Base-Base interactions energy: -353.137 where: short stacking energy: -163.605 Base-Backbone interact. energy: -0.762 local terms energy: -190.832512 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -48.745 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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -507.354212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.354212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.354212 (E_RNA) where: Base-Base interactions energy: -350.645 where: short stacking energy: -160.778 Base-Backbone interact. energy: -1.692 local terms energy: -155.017449 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -29.109 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: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -379.961515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.961515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.961515 (E_RNA) where: Base-Base interactions energy: -236.612 where: short stacking energy: -124.794 Base-Backbone interact. energy: -0.422 local terms energy: -142.927498 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -14.137 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: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -213.199233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.199233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.199233 (E_RNA) where: Base-Base interactions energy: -91.503 where: short stacking energy: -63.174 Base-Backbone interact. energy: -0.108 local terms energy: -121.588325 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -3.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -797.385064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.385064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.385064 (E_RNA) where: Base-Base interactions energy: -539.159 where: short stacking energy: -250.578 Base-Backbone interact. energy: -0.232 local terms energy: -257.993957 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -46.220 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -75.284 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: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -763.589567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.589567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.589567 (E_RNA) where: Base-Base interactions energy: -536.328 where: short stacking energy: -229.900 Base-Backbone interact. energy: -0.189 local terms energy: -227.072043 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -60.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -757.695062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.695062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.695062 (E_RNA) where: Base-Base interactions energy: -522.981 where: short stacking energy: -238.559 Base-Backbone interact. energy: -0.991 local terms energy: -233.722744 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -68.004 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: 236 Temperature: 1.050000 Total energy: -703.623253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.623253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.623253 (E_RNA) where: Base-Base interactions energy: -493.716 where: short stacking energy: -227.138 Base-Backbone interact. energy: 0.853 local terms energy: -210.761017 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -66.119 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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -687.819695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.819695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.819695 (E_RNA) where: Base-Base interactions energy: -468.139 where: short stacking energy: -208.913 Base-Backbone interact. energy: 1.635 local terms energy: -221.315810 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -61.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -633.902880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.902880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.902880 (E_RNA) where: Base-Base interactions energy: -438.335 where: short stacking energy: -182.674 Base-Backbone interact. energy: 1.109 local terms energy: -196.676180 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -36.052 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -48.178 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: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -534.513967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.513967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.513967 (E_RNA) where: Base-Base interactions energy: -352.342 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.497 local terms energy: -181.675089 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -515.934503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.934503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.934503 (E_RNA) where: Base-Base interactions energy: -359.303 where: short stacking energy: -147.292 Base-Backbone interact. energy: -1.922 local terms energy: -154.709511 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -392.490312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.490312 (E_RNA) where: Base-Base interactions energy: -231.047 where: short stacking energy: -118.571 Base-Backbone interact. energy: -1.188 local terms energy: -160.255611 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -221.690280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.690280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.690280 (E_RNA) where: Base-Base interactions energy: -109.094 where: short stacking energy: -85.910 Base-Backbone interact. energy: -0.874 local terms energy: -111.722416 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: 4.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -810.750610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.750610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.750610 (E_RNA) where: Base-Base interactions energy: -555.992 where: short stacking energy: -249.910 Base-Backbone interact. energy: -0.897 local terms energy: -253.861634 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -72.927 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: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -774.625667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.625667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.625667 (E_RNA) where: Base-Base interactions energy: -537.756 where: short stacking energy: -235.539 Base-Backbone interact. energy: -0.686 local terms energy: -236.183056 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -35.722 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -734.360961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.360961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.360961 (E_RNA) where: Base-Base interactions energy: -517.944 where: short stacking energy: -227.097 Base-Backbone interact. energy: -0.226 local terms energy: -216.190788 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -699.030866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.030866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.030866 (E_RNA) where: Base-Base interactions energy: -485.076 where: short stacking energy: -207.463 Base-Backbone interact. energy: -0.392 local terms energy: -213.562992 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -670.426444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.426444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.426444 (E_RNA) where: Base-Base interactions energy: -454.916 where: short stacking energy: -201.276 Base-Backbone interact. energy: -0.901 local terms energy: -214.609544 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -58.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -657.338965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.338965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.338965 (E_RNA) where: Base-Base interactions energy: -460.116 where: short stacking energy: -195.233 Base-Backbone interact. energy: -0.828 local terms energy: -196.395146 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -50.536 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -558.771671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.771671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.771671 (E_RNA) where: Base-Base interactions energy: -371.796 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.778 local terms energy: -186.198100 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -544.544085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.544085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.544085 (E_RNA) where: Base-Base interactions energy: -344.550 where: short stacking energy: -155.264 Base-Backbone interact. energy: -2.820 local terms energy: -197.173491 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -32.359 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -371.599241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.599241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.599241 (E_RNA) where: Base-Base interactions energy: -220.315 where: short stacking energy: -103.638 Base-Backbone interact. energy: -0.554 local terms energy: -150.730112 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -6.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -216.321381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.321381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.321381 (E_RNA) where: Base-Base interactions energy: -86.627 where: short stacking energy: -63.634 Base-Backbone interact. energy: -0.295 local terms energy: -129.400264 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: 2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -796.945072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.945072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.945072 (E_RNA) where: Base-Base interactions energy: -557.396 where: short stacking energy: -233.929 Base-Backbone interact. energy: -0.874 local terms energy: -238.675169 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -64.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -796.448068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.448068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.448068 (E_RNA) where: Base-Base interactions energy: -535.438 where: short stacking energy: -238.701 Base-Backbone interact. energy: -0.785 local terms energy: -260.225215 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -37.876 tors. eta vs tors. theta energy: -73.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -703.174717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.174717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.174717 (E_RNA) where: Base-Base interactions energy: -486.285 where: short stacking energy: -212.557 Base-Backbone interact. energy: -1.325 local terms energy: -215.565583 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -54.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -694.353932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.353932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.353932 (E_RNA) where: Base-Base interactions energy: -464.532 where: short stacking energy: -209.170 Base-Backbone interact. energy: 0.873 local terms energy: -230.694228 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -56.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -700.144727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.144727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.144727 (E_RNA) where: Base-Base interactions energy: -482.605 where: short stacking energy: -219.367 Base-Backbone interact. energy: -0.119 local terms energy: -217.421111 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -646.918423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.918423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.918423 (E_RNA) where: Base-Base interactions energy: -460.029 where: short stacking energy: -196.919 Base-Backbone interact. energy: 1.809 local terms energy: -188.698417 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -561.029289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.029289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.029289 (E_RNA) where: Base-Base interactions energy: -368.594 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.975 local terms energy: -191.460458 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -532.114120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.114120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.114120 (E_RNA) where: Base-Base interactions energy: -335.896 where: short stacking energy: -147.280 Base-Backbone interact. energy: -0.055 local terms energy: -196.163453 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -368.408878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.408878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.408878 (E_RNA) where: Base-Base interactions energy: -209.661 where: short stacking energy: -87.940 Base-Backbone interact. energy: -1.491 local terms energy: -157.256610 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -203.637199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.637199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.637199 (E_RNA) where: Base-Base interactions energy: -87.493 where: short stacking energy: -71.959 Base-Backbone interact. energy: 1.120 local terms energy: -117.264325 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: 0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -786.809172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.809172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.809172 (E_RNA) where: Base-Base interactions energy: -535.168 where: short stacking energy: -237.793 Base-Backbone interact. energy: -0.309 local terms energy: -251.332263 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -64.986 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: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -787.181670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.181670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.181670 (E_RNA) where: Base-Base interactions energy: -542.245 where: short stacking energy: -242.305 Base-Backbone interact. energy: -1.407 local terms energy: -243.529382 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -72.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -714.405476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.405476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.405476 (E_RNA) where: Base-Base interactions energy: -486.124 where: short stacking energy: -220.290 Base-Backbone interact. energy: -0.477 local terms energy: -227.804291 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -58.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -691.606734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.606734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.606734 (E_RNA) where: Base-Base interactions energy: -478.018 where: short stacking energy: -221.493 Base-Backbone interact. energy: 0.189 local terms energy: -213.777124 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -60.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -683.205052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.205052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.205052 (E_RNA) where: Base-Base interactions energy: -476.005 where: short stacking energy: -190.657 Base-Backbone interact. energy: -1.151 local terms energy: -206.049655 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -657.439063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.439063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.439063 (E_RNA) where: Base-Base interactions energy: -453.220 where: short stacking energy: -205.562 Base-Backbone interact. energy: -1.723 local terms energy: -202.495602 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -51.426 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: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -562.710307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.710307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.710307 (E_RNA) where: Base-Base interactions energy: -363.360 where: short stacking energy: -157.610 Base-Backbone interact. energy: -1.393 local terms energy: -197.957812 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -487.410009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.410009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.410009 (E_RNA) where: Base-Base interactions energy: -321.563 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.199 local terms energy: -165.647320 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -25.996 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: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -365.725697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.725697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.725697 (E_RNA) where: Base-Base interactions energy: -232.919 where: short stacking energy: -109.908 Base-Backbone interact. energy: 1.499 local terms energy: -134.305494 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -7.370 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: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -198.283494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.283494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.283494 (E_RNA) where: Base-Base interactions energy: -83.593 where: short stacking energy: -74.648 Base-Backbone interact. energy: -0.287 local terms energy: -114.403662 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: 5.082 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: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -812.961505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.961505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.961505 (E_RNA) where: Base-Base interactions energy: -562.528 where: short stacking energy: -244.923 Base-Backbone interact. energy: -1.231 local terms energy: -249.202386 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -75.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -779.100888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.100888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.100888 (E_RNA) where: Base-Base interactions energy: -545.438 where: short stacking energy: -231.923 Base-Backbone interact. energy: -1.553 local terms energy: -232.110219 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -66.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -738.799603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.799603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.799603 (E_RNA) where: Base-Base interactions energy: -504.275 where: short stacking energy: -235.951 Base-Backbone interact. energy: -0.471 local terms energy: -234.053928 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -65.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -697.717334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.717334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.717334 (E_RNA) where: Base-Base interactions energy: -495.155 where: short stacking energy: -219.968 Base-Backbone interact. energy: 0.118 local terms energy: -202.680178 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -61.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -688.335579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.335579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.335579 (E_RNA) where: Base-Base interactions energy: -486.879 where: short stacking energy: -215.364 Base-Backbone interact. energy: -1.247 local terms energy: -200.209579 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -56.908 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: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -650.772230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.772230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.772230 (E_RNA) where: Base-Base interactions energy: -460.619 where: short stacking energy: -185.586 Base-Backbone interact. energy: 0.129 local terms energy: -190.282347 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -544.942649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.942649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.942649 (E_RNA) where: Base-Base interactions energy: -336.282 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.669 local terms energy: -207.992003 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -43.288 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: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -546.129870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.129870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.129870 (E_RNA) where: Base-Base interactions energy: -379.668 where: short stacking energy: -151.896 Base-Backbone interact. energy: -1.286 local terms energy: -165.176211 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -392.783787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.783787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.783787 (E_RNA) where: Base-Base interactions energy: -230.616 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.409 local terms energy: -161.758154 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -201.452050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.452050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.452050 (E_RNA) where: Base-Base interactions energy: -79.456 where: short stacking energy: -71.987 Base-Backbone interact. energy: 2.616 local terms energy: -124.612135 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: 3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -813.690886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.690886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.690886 (E_RNA) where: Base-Base interactions energy: -550.157 where: short stacking energy: -245.662 Base-Backbone interact. energy: -0.337 local terms energy: -263.196424 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -76.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -764.564746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.564746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.564746 (E_RNA) where: Base-Base interactions energy: -523.108 where: short stacking energy: -232.895 Base-Backbone interact. energy: -0.463 local terms energy: -240.992836 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -63.708 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: 241 Temperature: 1.000000 Total energy: -747.448102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.448102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.448102 (E_RNA) where: Base-Base interactions energy: -505.882 where: short stacking energy: -238.031 Base-Backbone interact. energy: -0.758 local terms energy: -240.807445 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -64.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -711.974826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.974826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.974826 (E_RNA) where: Base-Base interactions energy: -471.868 where: short stacking energy: -226.661 Base-Backbone interact. energy: -0.218 local terms energy: -239.889361 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -65.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -679.594073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.594073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.594073 (E_RNA) where: Base-Base interactions energy: -468.142 where: short stacking energy: -224.295 Base-Backbone interact. energy: 0.217 local terms energy: -211.669032 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -61.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -648.798622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.798622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.798622 (E_RNA) where: Base-Base interactions energy: -449.793 where: short stacking energy: -191.545 Base-Backbone interact. energy: -0.710 local terms energy: -198.295199 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -536.362472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.362472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.362472 (E_RNA) where: Base-Base interactions energy: -353.692 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.863 local terms energy: -181.807154 where: bonds (distance) C4'-P energy: -31.897 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -36.946 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: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -562.974243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.974243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.974243 (E_RNA) where: Base-Base interactions energy: -382.908 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.862 local terms energy: -179.204937 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -360.810297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.810297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.810297 (E_RNA) where: Base-Base interactions energy: -231.302 where: short stacking energy: -118.886 Base-Backbone interact. energy: -0.780 local terms energy: -128.728499 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -213.381326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.381326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.381326 (E_RNA) where: Base-Base interactions energy: -75.315 where: short stacking energy: -70.606 Base-Backbone interact. energy: 0.819 local terms energy: -138.885286 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: 2.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -813.202494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.202494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.202494 (E_RNA) where: Base-Base interactions energy: -569.854 where: short stacking energy: -246.680 Base-Backbone interact. energy: -1.222 local terms energy: -242.126436 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -74.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -772.979226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.979226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.979226 (E_RNA) where: Base-Base interactions energy: -532.006 where: short stacking energy: -247.091 Base-Backbone interact. energy: -0.391 local terms energy: -240.581629 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -66.421 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: 242 Temperature: 1.000000 Total energy: -745.557227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.557227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.557227 (E_RNA) where: Base-Base interactions energy: -507.620 where: short stacking energy: -231.411 Base-Backbone interact. energy: -0.789 local terms energy: -237.147872 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -67.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -698.540849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.540849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.540849 (E_RNA) where: Base-Base interactions energy: -474.317 where: short stacking energy: -228.815 Base-Backbone interact. energy: 0.798 local terms energy: -225.022620 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -64.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -691.001855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.001855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.001855 (E_RNA) where: Base-Base interactions energy: -484.379 where: short stacking energy: -220.646 Base-Backbone interact. energy: -0.310 local terms energy: -206.313030 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -57.200 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: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -663.232841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.232841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.232841 (E_RNA) where: Base-Base interactions energy: -473.373 where: short stacking energy: -186.478 Base-Backbone interact. energy: 0.735 local terms energy: -190.595145 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -560.517663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.517663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.517663 (E_RNA) where: Base-Base interactions energy: -382.957 where: short stacking energy: -182.485 Base-Backbone interact. energy: -0.502 local terms energy: -177.058886 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -515.719279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.719279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.719279 (E_RNA) where: Base-Base interactions energy: -340.695 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.273 local terms energy: -174.751427 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -29.284 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: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -359.604205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.604205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.604205 (E_RNA) where: Base-Base interactions energy: -216.786 where: short stacking energy: -121.118 Base-Backbone interact. energy: 2.305 local terms energy: -145.123012 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -244.130415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.130415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.130415 (E_RNA) where: Base-Base interactions energy: -114.041 where: short stacking energy: -56.544 Base-Backbone interact. energy: -0.681 local terms energy: -129.408599 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: 4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -825.167053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.167053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.167053 (E_RNA) where: Base-Base interactions energy: -593.441 where: short stacking energy: -260.989 Base-Backbone interact. energy: 1.723 local terms energy: -233.448995 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -35.801 tors. eta vs tors. theta energy: -74.232 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: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -754.208905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.208905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.208905 (E_RNA) where: Base-Base interactions energy: -523.137 where: short stacking energy: -213.643 Base-Backbone interact. energy: -1.220 local terms energy: -229.852652 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -59.464 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: 243 Temperature: 1.000000 Total energy: -739.454175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.454175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.454175 (E_RNA) where: Base-Base interactions energy: -508.441 where: short stacking energy: -238.940 Base-Backbone interact. energy: -1.208 local terms energy: -229.804762 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -721.974016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.974016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.974016 (E_RNA) where: Base-Base interactions energy: -490.031 where: short stacking energy: -234.812 Base-Backbone interact. energy: -0.424 local terms energy: -231.518267 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -67.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -667.695046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.695046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.695046 (E_RNA) where: Base-Base interactions energy: -458.225 where: short stacking energy: -209.800 Base-Backbone interact. energy: -0.344 local terms energy: -209.126090 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -24.131 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: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -584.153743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.153743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.153743 (E_RNA) where: Base-Base interactions energy: -389.549 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.352 local terms energy: -194.252157 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -23.974 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: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -629.787719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.787719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.787719 (E_RNA) where: Base-Base interactions energy: -458.561 where: short stacking energy: -179.953 Base-Backbone interact. energy: -0.439 local terms energy: -170.787382 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -547.017659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.017659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.017659 (E_RNA) where: Base-Base interactions energy: -365.768 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.904 local terms energy: -180.345534 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -278.420906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.420906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.420906 (E_RNA) where: Base-Base interactions energy: -160.413 where: short stacking energy: -84.268 Base-Backbone interact. energy: -0.290 local terms energy: -117.718051 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -243.339619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.339619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.339619 (E_RNA) where: Base-Base interactions energy: -121.152 where: short stacking energy: -71.439 Base-Backbone interact. energy: -0.421 local terms energy: -121.766080 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -817.039198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.039198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.039198 (E_RNA) where: Base-Base interactions energy: -568.960 where: short stacking energy: -260.653 Base-Backbone interact. energy: -0.343 local terms energy: -247.736369 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -73.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -761.399228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.399228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.399228 (E_RNA) where: Base-Base interactions energy: -518.427 where: short stacking energy: -238.858 Base-Backbone interact. energy: -1.189 local terms energy: -241.782486 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -67.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -736.302969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.302969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.302969 (E_RNA) where: Base-Base interactions energy: -499.281 where: short stacking energy: -218.097 Base-Backbone interact. energy: -0.711 local terms energy: -236.311013 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -38.600 tors. eta vs tors. theta energy: -59.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -730.665866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.665866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.665866 (E_RNA) where: Base-Base interactions energy: -499.224 where: short stacking energy: -248.642 Base-Backbone interact. energy: -0.592 local terms energy: -230.850156 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -75.212 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: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -658.381101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.381101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.381101 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -187.624 Base-Backbone interact. energy: -0.929 local terms energy: -218.986511 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -53.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -586.598190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.598190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.598190 (E_RNA) where: Base-Base interactions energy: -397.613 where: short stacking energy: -150.605 Base-Backbone interact. energy: -0.511 local terms energy: -188.474884 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -33.969 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: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -624.693846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.693846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.693846 (E_RNA) where: Base-Base interactions energy: -455.462 where: short stacking energy: -205.765 Base-Backbone interact. energy: 2.446 local terms energy: -171.677413 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -34.517 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: 244 Temperature: 1.250000 Total energy: -520.588931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.588931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.588931 (E_RNA) where: Base-Base interactions energy: -327.752 where: short stacking energy: -144.870 Base-Backbone interact. energy: -1.109 local terms energy: -191.727723 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -39.158 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: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -315.035960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.035960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.035960 (E_RNA) where: Base-Base interactions energy: -180.655 where: short stacking energy: -103.622 Base-Backbone interact. energy: -0.010 local terms energy: -134.370898 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -15.629 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: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -274.763246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.763246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.763246 (E_RNA) where: Base-Base interactions energy: -140.855 where: short stacking energy: -91.649 Base-Backbone interact. energy: 0.676 local terms energy: -134.584134 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -824.185591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.185591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.185591 (E_RNA) where: Base-Base interactions energy: -570.703 where: short stacking energy: -256.762 Base-Backbone interact. energy: -0.174 local terms energy: -253.308371 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -77.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -756.704638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.704638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.704638 (E_RNA) where: Base-Base interactions energy: -516.493 where: short stacking energy: -231.004 Base-Backbone interact. energy: -0.768 local terms energy: -239.443749 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -65.578 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: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -758.696916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.696916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.696916 (E_RNA) where: Base-Base interactions energy: -516.782 where: short stacking energy: -229.018 Base-Backbone interact. energy: -1.015 local terms energy: -240.899466 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -66.187 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: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -733.903953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.903953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.903953 (E_RNA) where: Base-Base interactions energy: -505.050 where: short stacking energy: -241.507 Base-Backbone interact. energy: -0.189 local terms energy: -228.664951 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -72.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -635.241787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.241787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.241787 (E_RNA) where: Base-Base interactions energy: -434.806 where: short stacking energy: -192.827 Base-Backbone interact. energy: -2.285 local terms energy: -198.151088 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -641.530915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.530915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.530915 (E_RNA) where: Base-Base interactions energy: -450.874 where: short stacking energy: -188.738 Base-Backbone interact. energy: -0.588 local terms energy: -190.068800 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -595.016534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.016534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.016534 (E_RNA) where: Base-Base interactions energy: -390.232 where: short stacking energy: -178.569 Base-Backbone interact. energy: -0.930 local terms energy: -203.854497 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -504.204603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.204603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.204603 (E_RNA) where: Base-Base interactions energy: -324.160 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.674 local terms energy: -179.371353 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -294.061513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.061513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.061513 (E_RNA) where: Base-Base interactions energy: -153.711 where: short stacking energy: -85.693 Base-Backbone interact. energy: -1.622 local terms energy: -138.729260 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -275.844005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.844005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.844005 (E_RNA) where: Base-Base interactions energy: -139.001 where: short stacking energy: -95.732 Base-Backbone interact. energy: 0.653 local terms energy: -137.496354 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -819.779341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.779341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.779341 (E_RNA) where: Base-Base interactions energy: -568.550 where: short stacking energy: -252.066 Base-Backbone interact. energy: -0.355 local terms energy: -250.873953 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -72.626 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: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -759.510062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.510062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.510062 (E_RNA) where: Base-Base interactions energy: -530.425 where: short stacking energy: -230.591 Base-Backbone interact. energy: -0.740 local terms energy: -228.344868 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -66.174 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: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -747.292073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.292073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.292073 (E_RNA) where: Base-Base interactions energy: -511.467 where: short stacking energy: -228.531 Base-Backbone interact. energy: -0.546 local terms energy: -235.279097 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -721.602619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.602619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.602619 (E_RNA) where: Base-Base interactions energy: -510.621 where: short stacking energy: -209.297 Base-Backbone interact. energy: 1.493 local terms energy: -212.474809 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -643.348767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.348767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.348767 (E_RNA) where: Base-Base interactions energy: -446.128 where: short stacking energy: -184.692 Base-Backbone interact. energy: -2.047 local terms energy: -195.174211 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -646.506772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.506772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.506772 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -197.897 Base-Backbone interact. energy: 0.635 local terms energy: -207.481146 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -553.700643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.700643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.700643 (E_RNA) where: Base-Base interactions energy: -368.443 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.895 local terms energy: -184.361923 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -553.405265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.405265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.405265 (E_RNA) where: Base-Base interactions energy: -379.850 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.150 local terms energy: -173.405596 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -284.231083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.231083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.231083 (E_RNA) where: Base-Base interactions energy: -133.907 where: short stacking energy: -77.484 Base-Backbone interact. energy: -0.027 local terms energy: -150.297022 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -235.896624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.896624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.896624 (E_RNA) where: Base-Base interactions energy: -107.102 where: short stacking energy: -64.068 Base-Backbone interact. energy: 4.180 local terms energy: -132.974650 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: 1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -806.844013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.844013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.844013 (E_RNA) where: Base-Base interactions energy: -557.506 where: short stacking energy: -239.641 Base-Backbone interact. energy: -0.778 local terms energy: -248.560121 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -69.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -768.657779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.657779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.657779 (E_RNA) where: Base-Base interactions energy: -533.244 where: short stacking energy: -226.241 Base-Backbone interact. energy: -1.322 local terms energy: -234.091308 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -66.324 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: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -751.110617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.110617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.110617 (E_RNA) where: Base-Base interactions energy: -519.456 where: short stacking energy: -230.784 Base-Backbone interact. energy: -0.539 local terms energy: -231.116145 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -64.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -717.393417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.393417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.393417 (E_RNA) where: Base-Base interactions energy: -492.238 where: short stacking energy: -202.015 Base-Backbone interact. energy: -1.331 local terms energy: -223.823527 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -53.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -667.644691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.644691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.644691 (E_RNA) where: Base-Base interactions energy: -470.301 where: short stacking energy: -198.305 Base-Backbone interact. energy: -2.274 local terms energy: -195.069687 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -670.082904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.082904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.082904 (E_RNA) where: Base-Base interactions energy: -457.901 where: short stacking energy: -212.769 Base-Backbone interact. energy: -0.092 local terms energy: -212.089967 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -61.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -529.257542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.257542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.257542 (E_RNA) where: Base-Base interactions energy: -337.855 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.416 local terms energy: -190.986588 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -572.816241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.816241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.816241 (E_RNA) where: Base-Base interactions energy: -375.130 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.921 local terms energy: -196.765261 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -28.400 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: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -291.644722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.644722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.644722 (E_RNA) where: Base-Base interactions energy: -146.178 where: short stacking energy: -98.118 Base-Backbone interact. energy: -0.667 local terms energy: -144.799910 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -17.833 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: 247 Temperature: 1.350000 Total energy: -215.207424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.207424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.207424 (E_RNA) where: Base-Base interactions energy: -84.820 where: short stacking energy: -76.534 Base-Backbone interact. energy: -0.050 local terms energy: -130.337898 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -806.702950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.702950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.702950 (E_RNA) where: Base-Base interactions energy: -554.391 where: short stacking energy: -247.414 Base-Backbone interact. energy: -0.785 local terms energy: -251.526227 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -74.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -777.062239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.062239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.062239 (E_RNA) where: Base-Base interactions energy: -516.223 where: short stacking energy: -244.777 Base-Backbone interact. energy: -0.284 local terms energy: -260.555296 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -73.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -751.632480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.632480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.632480 (E_RNA) where: Base-Base interactions energy: -526.903 where: short stacking energy: -233.472 Base-Backbone interact. energy: -0.642 local terms energy: -224.087497 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -63.779 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: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -730.459879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.459879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.459879 (E_RNA) where: Base-Base interactions energy: -495.905 where: short stacking energy: -219.100 Base-Backbone interact. energy: 0.017 local terms energy: -234.572435 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -62.268 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: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -670.883442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.883442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.883442 (E_RNA) where: Base-Base interactions energy: -461.870 where: short stacking energy: -215.395 Base-Backbone interact. energy: 0.159 local terms energy: -209.173347 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -55.528 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: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -663.879114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.879114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.879114 (E_RNA) where: Base-Base interactions energy: -454.618 where: short stacking energy: -190.884 Base-Backbone interact. energy: -0.422 local terms energy: -208.838863 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -52.108 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: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -586.166132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.166132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.166132 (E_RNA) where: Base-Base interactions energy: -391.834 where: short stacking energy: -175.962 Base-Backbone interact. energy: 0.338 local terms energy: -194.670119 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -565.087670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.087670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.087670 (E_RNA) where: Base-Base interactions energy: -376.729 where: short stacking energy: -187.813 Base-Backbone interact. energy: -0.459 local terms energy: -187.899982 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -310.401045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.401045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.401045 (E_RNA) where: Base-Base interactions energy: -163.471 where: short stacking energy: -103.927 Base-Backbone interact. energy: 0.202 local terms energy: -147.131967 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -10.373 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: 248 Temperature: 1.350000 Total energy: -189.396475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.396475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.396475 (E_RNA) where: Base-Base interactions energy: -83.511 where: short stacking energy: -64.362 Base-Backbone interact. energy: 0.093 local terms energy: -105.978457 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: 5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -821.569172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.569172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.569172 (E_RNA) where: Base-Base interactions energy: -570.217 where: short stacking energy: -255.078 Base-Backbone interact. energy: -0.157 local terms energy: -251.194992 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -35.650 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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -772.518422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.518422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.518422 (E_RNA) where: Base-Base interactions energy: -513.129 where: short stacking energy: -241.749 Base-Backbone interact. energy: -0.038 local terms energy: -259.350781 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -73.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -751.432429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.432429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.432429 (E_RNA) where: Base-Base interactions energy: -503.422 where: short stacking energy: -242.046 Base-Backbone interact. energy: -0.390 local terms energy: -247.620279 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -64.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -734.038413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.038413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.038413 (E_RNA) where: Base-Base interactions energy: -506.094 where: short stacking energy: -225.989 Base-Backbone interact. energy: -0.693 local terms energy: -227.251578 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -52.950 flat angles P-C4'-P energy: -29.206 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: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -671.022991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.022991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.022991 (E_RNA) where: Base-Base interactions energy: -453.158 where: short stacking energy: -209.744 Base-Backbone interact. energy: -0.191 local terms energy: -217.673932 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -668.407578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.407578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.407578 (E_RNA) where: Base-Base interactions energy: -455.211 where: short stacking energy: -207.103 Base-Backbone interact. energy: -1.216 local terms energy: -211.980579 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -52.132 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: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -588.225298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.225298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.225298 (E_RNA) where: Base-Base interactions energy: -383.874 where: short stacking energy: -161.950 Base-Backbone interact. energy: 0.800 local terms energy: -205.150884 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -538.580336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.580336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.580336 (E_RNA) where: Base-Base interactions energy: -350.856 where: short stacking energy: -175.478 Base-Backbone interact. energy: -0.419 local terms energy: -187.305999 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -287.824798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.824798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.824798 (E_RNA) where: Base-Base interactions energy: -137.339 where: short stacking energy: -84.484 Base-Backbone interact. energy: -0.933 local terms energy: -149.551866 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -208.945526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.945526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.945526 (E_RNA) where: Base-Base interactions energy: -82.030 where: short stacking energy: -66.481 Base-Backbone interact. energy: 2.033 local terms energy: -128.948931 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: 1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -789.157753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.157753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.157753 (E_RNA) where: Base-Base interactions energy: -523.660 where: short stacking energy: -246.929 Base-Backbone interact. energy: -3.032 local terms energy: -262.466154 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -75.624 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: 250 Temperature: 0.950000 Total energy: -795.688131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.688131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.688131 (E_RNA) where: Base-Base interactions energy: -554.513 where: short stacking energy: -246.957 Base-Backbone interact. energy: -0.954 local terms energy: -240.220979 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -74.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -734.488665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.488665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.488665 (E_RNA) where: Base-Base interactions energy: -504.117 where: short stacking energy: -234.216 Base-Backbone interact. energy: -0.035 local terms energy: -230.336401 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -59.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -720.469308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.469308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.469308 (E_RNA) where: Base-Base interactions energy: -488.217 where: short stacking energy: -229.576 Base-Backbone interact. energy: -0.552 local terms energy: -231.700968 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -663.638186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.638186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.638186 (E_RNA) where: Base-Base interactions energy: -450.654 where: short stacking energy: -193.717 Base-Backbone interact. energy: -1.246 local terms energy: -211.738411 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -55.269 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: 250 Temperature: 1.150000 Total energy: -651.562017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.562017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.562017 (E_RNA) where: Base-Base interactions energy: -451.276 where: short stacking energy: -192.957 Base-Backbone interact. energy: -0.121 local terms energy: -200.165765 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -596.780372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.780372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.780372 (E_RNA) where: Base-Base interactions energy: -398.688 where: short stacking energy: -175.822 Base-Backbone interact. energy: -0.572 local terms energy: -197.519816 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -50.271 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: 250 Temperature: 1.250000 Total energy: -484.733005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.733005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.733005 (E_RNA) where: Base-Base interactions energy: -308.719 where: short stacking energy: -146.953 Base-Backbone interact. energy: -1.376 local terms energy: -174.638091 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -31.908 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: 250 Temperature: 1.300000 Total energy: -218.781186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.781186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.781186 (E_RNA) where: Base-Base interactions energy: -90.981 where: short stacking energy: -65.708 Base-Backbone interact. energy: -1.443 local terms energy: -126.357245 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: 1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -254.624655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.624655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.624655 (E_RNA) where: Base-Base interactions energy: -119.092 where: short stacking energy: -71.122 Base-Backbone interact. energy: -2.113 local terms energy: -133.419739 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: 0.192 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: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -783.641068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.641068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.641068 (E_RNA) where: Base-Base interactions energy: -542.430 where: short stacking energy: -244.364 Base-Backbone interact. energy: -1.039 local terms energy: -240.172088 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -69.954 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: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -796.700847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.700847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.700847 (E_RNA) where: Base-Base interactions energy: -546.046 where: short stacking energy: -243.609 Base-Backbone interact. energy: 1.809 local terms energy: -252.463342 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -73.689 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: 251 Temperature: 1.000000 Total energy: -748.689799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.689799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.689799 (E_RNA) where: Base-Base interactions energy: -518.417 where: short stacking energy: -233.851 Base-Backbone interact. energy: -0.744 local terms energy: -229.528508 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -62.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -715.616978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.616978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.616978 (E_RNA) where: Base-Base interactions energy: -478.450 where: short stacking energy: -207.182 Base-Backbone interact. energy: -0.725 local terms energy: -236.442163 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -58.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -681.553655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.553655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.553655 (E_RNA) where: Base-Base interactions energy: -461.798 where: short stacking energy: -216.334 Base-Backbone interact. energy: 0.205 local terms energy: -219.960584 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -60.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -635.053669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.053669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.053669 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -180.555 Base-Backbone interact. energy: 0.112 local terms energy: -200.245141 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -601.428063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.428063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.428063 (E_RNA) where: Base-Base interactions energy: -419.290 where: short stacking energy: -182.446 Base-Backbone interact. energy: 1.384 local terms energy: -183.521827 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -52.860 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: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -460.223816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.223816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.223816 (E_RNA) where: Base-Base interactions energy: -294.734 where: short stacking energy: -140.282 Base-Backbone interact. energy: -0.181 local terms energy: -165.308322 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -30.771 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: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -229.753609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.753609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.753609 (E_RNA) where: Base-Base interactions energy: -90.279 where: short stacking energy: -76.740 Base-Backbone interact. energy: 4.043 local terms energy: -143.517703 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -4.190 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: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -264.044982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.044982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.044982 (E_RNA) where: Base-Base interactions energy: -126.711 where: short stacking energy: -84.243 Base-Backbone interact. energy: -0.116 local terms energy: -137.217595 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -800.911712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.911712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.911712 (E_RNA) where: Base-Base interactions energy: -556.511 where: short stacking energy: -252.943 Base-Backbone interact. energy: -0.069 local terms energy: -244.332252 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -74.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -772.647486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.647486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.647486 (E_RNA) where: Base-Base interactions energy: -539.842 where: short stacking energy: -242.942 Base-Backbone interact. energy: -0.905 local terms energy: -231.900835 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -68.767 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: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -736.081402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.081402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.081402 (E_RNA) where: Base-Base interactions energy: -501.622 where: short stacking energy: -229.989 Base-Backbone interact. energy: -0.533 local terms energy: -233.926652 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -49.002 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -62.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -738.490370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.490370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.490370 (E_RNA) where: Base-Base interactions energy: -505.938 where: short stacking energy: -235.345 Base-Backbone interact. energy: -0.306 local terms energy: -232.246920 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -62.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -686.849042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.849042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.849042 (E_RNA) where: Base-Base interactions energy: -460.631 where: short stacking energy: -227.342 Base-Backbone interact. energy: -0.049 local terms energy: -226.168363 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -72.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -658.324637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.324637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.324637 (E_RNA) where: Base-Base interactions energy: -443.774 where: short stacking energy: -203.215 Base-Backbone interact. energy: -0.925 local terms energy: -213.625336 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -55.489 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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -583.481143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.481143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.481143 (E_RNA) where: Base-Base interactions energy: -383.809 where: short stacking energy: -177.492 Base-Backbone interact. energy: 1.013 local terms energy: -200.685877 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -470.409991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.409991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.409991 (E_RNA) where: Base-Base interactions energy: -303.128 where: short stacking energy: -133.566 Base-Backbone interact. energy: -1.748 local terms energy: -165.534391 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -309.945380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.945380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.945380 (E_RNA) where: Base-Base interactions energy: -172.653 where: short stacking energy: -125.754 Base-Backbone interact. energy: 0.311 local terms energy: -137.602774 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -211.257774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.257774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.257774 (E_RNA) where: Base-Base interactions energy: -81.545 where: short stacking energy: -63.836 Base-Backbone interact. energy: -0.280 local terms energy: -129.432225 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: 9.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -815.193199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.193199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.193199 (E_RNA) where: Base-Base interactions energy: -540.871 where: short stacking energy: -256.874 Base-Backbone interact. energy: -0.442 local terms energy: -273.880140 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -79.871 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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -759.415533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.415533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.415533 (E_RNA) where: Base-Base interactions energy: -530.163 where: short stacking energy: -244.924 Base-Backbone interact. energy: 0.815 local terms energy: -230.067055 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -64.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -755.430222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.430222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.430222 (E_RNA) where: Base-Base interactions energy: -519.343 where: short stacking energy: -232.831 Base-Backbone interact. energy: -2.151 local terms energy: -233.935539 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -68.970 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: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -728.585677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.585677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.585677 (E_RNA) where: Base-Base interactions energy: -493.563 where: short stacking energy: -215.603 Base-Backbone interact. energy: 1.146 local terms energy: -236.169191 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -63.771 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: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -678.698741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.698741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.698741 (E_RNA) where: Base-Base interactions energy: -464.218 where: short stacking energy: -228.215 Base-Backbone interact. energy: 0.630 local terms energy: -215.110702 where: bonds (distance) C4'-P energy: -32.741 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -65.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -632.235558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.235558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.235558 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -186.848 Base-Backbone interact. energy: -1.546 local terms energy: -206.947147 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -594.270797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.270797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.270797 (E_RNA) where: Base-Base interactions energy: -396.067 where: short stacking energy: -183.890 Base-Backbone interact. energy: 0.382 local terms energy: -198.586151 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -45.458 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: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -473.073549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.073549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.073549 (E_RNA) where: Base-Base interactions energy: -299.235 where: short stacking energy: -143.262 Base-Backbone interact. energy: 0.429 local terms energy: -174.267990 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -32.618 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: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -303.260158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.260158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.260158 (E_RNA) where: Base-Base interactions energy: -157.739 where: short stacking energy: -110.078 Base-Backbone interact. energy: -0.671 local terms energy: -144.849959 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -24.611 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: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -207.623603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.623603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.623603 (E_RNA) where: Base-Base interactions energy: -97.956 where: short stacking energy: -62.177 Base-Backbone interact. energy: -0.726 local terms energy: -108.941601 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: 6.485 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: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -799.536620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.536620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.536620 (E_RNA) where: Base-Base interactions energy: -535.626 where: short stacking energy: -245.429 Base-Backbone interact. energy: -0.086 local terms energy: -263.824853 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -77.077 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: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -743.000033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.000033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.000033 (E_RNA) where: Base-Base interactions energy: -517.939 where: short stacking energy: -235.742 Base-Backbone interact. energy: -0.421 local terms energy: -224.639943 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -62.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -744.283739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.283739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.283739 (E_RNA) where: Base-Base interactions energy: -512.708 where: short stacking energy: -231.976 Base-Backbone interact. energy: -0.421 local terms energy: -231.155695 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -67.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -741.855567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.855567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.855567 (E_RNA) where: Base-Base interactions energy: -497.330 where: short stacking energy: -214.612 Base-Backbone interact. energy: -0.640 local terms energy: -243.885605 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -72.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -656.993079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.993079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.993079 (E_RNA) where: Base-Base interactions energy: -457.551 where: short stacking energy: -199.450 Base-Backbone interact. energy: -0.384 local terms energy: -199.058267 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -53.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -672.323459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.323459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.323459 (E_RNA) where: Base-Base interactions energy: -479.885 where: short stacking energy: -195.609 Base-Backbone interact. energy: -0.900 local terms energy: -191.538327 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -553.924443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.924443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.924443 (E_RNA) where: Base-Base interactions energy: -377.527 where: short stacking energy: -182.873 Base-Backbone interact. energy: 1.485 local terms energy: -177.882389 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -427.256379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.256379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.256379 (E_RNA) where: Base-Base interactions energy: -271.667 where: short stacking energy: -133.755 Base-Backbone interact. energy: 4.144 local terms energy: -159.733391 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -26.670 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -307.183733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.183733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.183733 (E_RNA) where: Base-Base interactions energy: -157.153 where: short stacking energy: -96.066 Base-Backbone interact. energy: 1.705 local terms energy: -151.736420 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -197.620596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.620596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.620596 (E_RNA) where: Base-Base interactions energy: -68.247 where: short stacking energy: -66.273 Base-Backbone interact. energy: -0.701 local terms energy: -128.672953 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: 5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -803.966419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.966419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.966419 (E_RNA) where: Base-Base interactions energy: -555.315 where: short stacking energy: -254.069 Base-Backbone interact. energy: -0.116 local terms energy: -248.536096 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -74.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -747.053019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.053019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.053019 (E_RNA) where: Base-Base interactions energy: -492.180 where: short stacking energy: -222.875 Base-Backbone interact. energy: -0.083 local terms energy: -254.789201 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -64.842 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: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -734.388229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.388229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.388229 (E_RNA) where: Base-Base interactions energy: -507.498 where: short stacking energy: -221.085 Base-Backbone interact. energy: -0.822 local terms energy: -226.068839 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -738.038929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.038929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.038929 (E_RNA) where: Base-Base interactions energy: -507.967 where: short stacking energy: -237.325 Base-Backbone interact. energy: 0.181 local terms energy: -230.252848 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -69.305 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: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -661.791186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.791186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.791186 (E_RNA) where: Base-Base interactions energy: -453.777 where: short stacking energy: -191.242 Base-Backbone interact. energy: -0.929 local terms energy: -207.085406 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -676.433542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.433542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.433542 (E_RNA) where: Base-Base interactions energy: -480.183 where: short stacking energy: -214.325 Base-Backbone interact. energy: -0.783 local terms energy: -195.467736 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -531.289678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.289678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.289678 (E_RNA) where: Base-Base interactions energy: -357.300 where: short stacking energy: -166.541 Base-Backbone interact. energy: -1.726 local terms energy: -172.263444 where: bonds (distance) C4'-P energy: -31.428 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -463.551104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.551104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.551104 (E_RNA) where: Base-Base interactions energy: -281.057 where: short stacking energy: -143.215 Base-Backbone interact. energy: -1.159 local terms energy: -181.335347 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -301.334138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.334138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.334138 (E_RNA) where: Base-Base interactions energy: -159.618 where: short stacking energy: -85.076 Base-Backbone interact. energy: 2.215 local terms energy: -143.931937 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -218.406866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.406866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.406866 (E_RNA) where: Base-Base interactions energy: -84.637 where: short stacking energy: -67.627 Base-Backbone interact. energy: 0.325 local terms energy: -134.095242 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -803.772434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.772434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.772434 (E_RNA) where: Base-Base interactions energy: -546.564 where: short stacking energy: -253.818 Base-Backbone interact. energy: -0.072 local terms energy: -257.136741 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -77.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -755.630550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.630550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.630550 (E_RNA) where: Base-Base interactions energy: -513.519 where: short stacking energy: -242.500 Base-Backbone interact. energy: -0.033 local terms energy: -242.079203 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -50.385 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -69.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -748.013056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.013056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.013056 (E_RNA) where: Base-Base interactions energy: -513.164 where: short stacking energy: -240.852 Base-Backbone interact. energy: -0.032 local terms energy: -234.817655 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -75.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -709.489555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.489555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.489555 (E_RNA) where: Base-Base interactions energy: -483.142 where: short stacking energy: -202.038 Base-Backbone interact. energy: 0.690 local terms energy: -227.037862 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -62.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -673.773310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.773310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.773310 (E_RNA) where: Base-Base interactions energy: -463.969 where: short stacking energy: -200.230 Base-Backbone interact. energy: -0.010 local terms energy: -209.794318 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -627.785890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.785890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.785890 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -202.413 Base-Backbone interact. energy: -0.823 local terms energy: -197.664940 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -562.226447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.226447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.226447 (E_RNA) where: Base-Base interactions energy: -364.807 where: short stacking energy: -173.692 Base-Backbone interact. energy: -0.374 local terms energy: -197.044752 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -476.190277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.190277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.190277 (E_RNA) where: Base-Base interactions energy: -308.704 where: short stacking energy: -163.763 Base-Backbone interact. energy: -1.299 local terms energy: -166.187398 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -30.017 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: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -220.436385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.436385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.436385 (E_RNA) where: Base-Base interactions energy: -78.367 where: short stacking energy: -65.458 Base-Backbone interact. energy: -0.876 local terms energy: -141.192904 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -302.191241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.191241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.191241 (E_RNA) where: Base-Base interactions energy: -168.056 where: short stacking energy: -95.002 Base-Backbone interact. energy: -0.912 local terms energy: -133.223477 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -9.118 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: 257 Temperature: 0.900000 Total energy: -812.165601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.165601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.165601 (E_RNA) where: Base-Base interactions energy: -550.885 where: short stacking energy: -256.393 Base-Backbone interact. energy: -0.692 local terms energy: -260.589235 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -81.837 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: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -755.509006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.509006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.509006 (E_RNA) where: Base-Base interactions energy: -512.487 where: short stacking energy: -237.745 Base-Backbone interact. energy: -0.486 local terms energy: -242.535807 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -72.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -755.862791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.862791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.862791 (E_RNA) where: Base-Base interactions energy: -515.638 where: short stacking energy: -235.955 Base-Backbone interact. energy: -0.434 local terms energy: -239.790464 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -72.054 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: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -663.609497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.609497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.609497 (E_RNA) where: Base-Base interactions energy: -450.722 where: short stacking energy: -193.488 Base-Backbone interact. energy: -0.456 local terms energy: -212.431224 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -54.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -705.317816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.317816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.317816 (E_RNA) where: Base-Base interactions energy: -500.942 where: short stacking energy: -231.186 Base-Backbone interact. energy: -0.457 local terms energy: -203.918536 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -62.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -641.765896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.765896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.765896 (E_RNA) where: Base-Base interactions energy: -438.696 where: short stacking energy: -206.981 Base-Backbone interact. energy: -0.890 local terms energy: -202.180167 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -59.617 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: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -575.966667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.966667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.966667 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -178.556 Base-Backbone interact. energy: -0.956 local terms energy: -179.380213 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -39.228 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: 257 Temperature: 1.250000 Total energy: -474.521375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.521375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.521375 (E_RNA) where: Base-Base interactions energy: -289.418 where: short stacking energy: -133.350 Base-Backbone interact. energy: -0.228 local terms energy: -184.875900 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -245.173899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.173899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.173899 (E_RNA) where: Base-Base interactions energy: -85.938 where: short stacking energy: -83.106 Base-Backbone interact. energy: 2.923 local terms energy: -162.158817 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -8.951 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: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -307.754411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.754411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.754411 (E_RNA) where: Base-Base interactions energy: -148.148 where: short stacking energy: -74.355 Base-Backbone interact. energy: -0.844 local terms energy: -158.762426 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -9.697 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: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -801.888723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.888723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.888723 (E_RNA) where: Base-Base interactions energy: -547.290 where: short stacking energy: -251.737 Base-Backbone interact. energy: -0.569 local terms energy: -254.030240 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -78.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -761.952908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.952908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.952908 (E_RNA) where: Base-Base interactions energy: -516.846 where: short stacking energy: -244.916 Base-Backbone interact. energy: -0.366 local terms energy: -244.740968 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -74.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -759.099652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.099652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.099652 (E_RNA) where: Base-Base interactions energy: -514.907 where: short stacking energy: -235.286 Base-Backbone interact. energy: 0.152 local terms energy: -244.345033 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -67.685 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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -663.403587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.403587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.403587 (E_RNA) where: Base-Base interactions energy: -466.109 where: short stacking energy: -197.592 Base-Backbone interact. energy: -1.881 local terms energy: -195.413551 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -674.056621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.056621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.056621 (E_RNA) where: Base-Base interactions energy: -455.222 where: short stacking energy: -208.559 Base-Backbone interact. energy: -1.416 local terms energy: -217.418543 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -62.383 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: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -661.789970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.789970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.789970 (E_RNA) where: Base-Base interactions energy: -446.293 where: short stacking energy: -200.143 Base-Backbone interact. energy: -0.109 local terms energy: -215.387884 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -561.603834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.603834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.603834 (E_RNA) where: Base-Base interactions energy: -372.387 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.767 local terms energy: -188.449767 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -475.002462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.002462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.002462 (E_RNA) where: Base-Base interactions energy: -295.619 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.233 local terms energy: -179.151092 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -36.631 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: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -289.205327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.205327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.205327 (E_RNA) where: Base-Base interactions energy: -158.518 where: short stacking energy: -95.513 Base-Backbone interact. energy: -0.756 local terms energy: -129.931276 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -226.361278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.361278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.361278 (E_RNA) where: Base-Base interactions energy: -92.559 where: short stacking energy: -59.978 Base-Backbone interact. energy: -1.334 local terms energy: -132.468821 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: 6.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -811.429305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.429305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.429305 (E_RNA) where: Base-Base interactions energy: -556.296 where: short stacking energy: -271.461 Base-Backbone interact. energy: -0.207 local terms energy: -254.926663 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -79.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -757.737696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.737696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.737696 (E_RNA) where: Base-Base interactions energy: -521.434 where: short stacking energy: -244.059 Base-Backbone interact. energy: -1.071 local terms energy: -235.232461 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -67.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -747.037788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.037788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.037788 (E_RNA) where: Base-Base interactions energy: -497.789 where: short stacking energy: -240.655 Base-Backbone interact. energy: -0.318 local terms energy: -248.931206 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -76.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -694.789897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.789897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.789897 (E_RNA) where: Base-Base interactions energy: -464.544 where: short stacking energy: -210.897 Base-Backbone interact. energy: -0.528 local terms energy: -229.717416 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -58.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -641.898955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.898955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.898955 (E_RNA) where: Base-Base interactions energy: -442.843 where: short stacking energy: -194.344 Base-Backbone interact. energy: 2.477 local terms energy: -201.533484 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -657.482851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.482851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.482851 (E_RNA) where: Base-Base interactions energy: -438.136 where: short stacking energy: -190.116 Base-Backbone interact. energy: -0.321 local terms energy: -219.025617 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -58.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -574.860058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.860058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860058 (E_RNA) where: Base-Base interactions energy: -378.990 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.388 local terms energy: -195.481823 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -446.115827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.115827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.115827 (E_RNA) where: Base-Base interactions energy: -278.553 where: short stacking energy: -137.810 Base-Backbone interact. energy: -0.568 local terms energy: -166.994479 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -27.633 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: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -304.898100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.898100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.898100 (E_RNA) where: Base-Base interactions energy: -165.095 where: short stacking energy: -90.719 Base-Backbone interact. energy: 0.310 local terms energy: -140.113257 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -10.847 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: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -204.488919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.488919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.488919 (E_RNA) where: Base-Base interactions energy: -87.409 where: short stacking energy: -76.902 Base-Backbone interact. energy: -0.497 local terms energy: -116.583023 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: 10.956 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: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -795.296991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.296991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.296991 (E_RNA) where: Base-Base interactions energy: -557.927 where: short stacking energy: -262.834 Base-Backbone interact. energy: 0.220 local terms energy: -237.589027 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -69.825 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: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -797.623977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.623977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.623977 (E_RNA) where: Base-Base interactions energy: -540.848 where: short stacking energy: -245.841 Base-Backbone interact. energy: 0.460 local terms energy: -257.235870 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -73.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -766.619294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.619294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.619294 (E_RNA) where: Base-Base interactions energy: -513.245 where: short stacking energy: -240.629 Base-Backbone interact. energy: -0.076 local terms energy: -253.298660 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -78.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -701.076607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.076607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.076607 (E_RNA) where: Base-Base interactions energy: -488.599 where: short stacking energy: -215.382 Base-Backbone interact. energy: -0.470 local terms energy: -212.007419 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -63.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -659.936976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.936976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.936976 (E_RNA) where: Base-Base interactions energy: -460.794 where: short stacking energy: -197.937 Base-Backbone interact. energy: -0.535 local terms energy: -198.608153 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -637.089743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.089743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.089743 (E_RNA) where: Base-Base interactions energy: -435.868 where: short stacking energy: -172.859 Base-Backbone interact. energy: -1.069 local terms energy: -200.152401 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -594.028288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.028288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.028288 (E_RNA) where: Base-Base interactions energy: -387.374 where: short stacking energy: -181.790 Base-Backbone interact. energy: 0.730 local terms energy: -207.384326 where: bonds (distance) C4'-P energy: -42.085 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -54.625 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: 260 Temperature: 1.250000 Total energy: -451.092835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.092835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.092835 (E_RNA) where: Base-Base interactions energy: -272.197 where: short stacking energy: -155.105 Base-Backbone interact. energy: -0.140 local terms energy: -178.755254 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -287.636001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.636001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.636001 (E_RNA) where: Base-Base interactions energy: -140.774 where: short stacking energy: -83.647 Base-Backbone interact. energy: 3.411 local terms energy: -150.273502 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -12.035 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: 260 Temperature: 1.350000 Total energy: -204.252001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.252001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.252001 (E_RNA) where: Base-Base interactions energy: -74.793 where: short stacking energy: -70.533 Base-Backbone interact. energy: -0.682 local terms energy: -128.776841 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -778.296448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.296448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.296448 (E_RNA) where: Base-Base interactions energy: -537.167 where: short stacking energy: -250.032 Base-Backbone interact. energy: 0.794 local terms energy: -241.924025 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -71.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -788.886733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.886733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.886733 (E_RNA) where: Base-Base interactions energy: -548.777 where: short stacking energy: -257.373 Base-Backbone interact. energy: -0.177 local terms energy: -239.932613 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -79.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -757.095879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.095879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.095879 (E_RNA) where: Base-Base interactions energy: -512.324 where: short stacking energy: -240.368 Base-Backbone interact. energy: -0.363 local terms energy: -244.408955 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -72.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -684.471182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.471182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.471182 (E_RNA) where: Base-Base interactions energy: -461.832 where: short stacking energy: -202.337 Base-Backbone interact. energy: -1.157 local terms energy: -221.482558 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -56.455 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: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -684.066799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.066799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.066799 (E_RNA) where: Base-Base interactions energy: -461.224 where: short stacking energy: -213.542 Base-Backbone interact. energy: 0.029 local terms energy: -222.872257 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -59.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -666.120060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.120060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.120060 (E_RNA) where: Base-Base interactions energy: -460.041 where: short stacking energy: -197.874 Base-Backbone interact. energy: -1.024 local terms energy: -205.055729 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -53.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -589.426198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.426198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.426198 (E_RNA) where: Base-Base interactions energy: -393.794 where: short stacking energy: -181.951 Base-Backbone interact. energy: -0.381 local terms energy: -195.252039 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -485.116383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.116383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.116383 (E_RNA) where: Base-Base interactions energy: -329.520 where: short stacking energy: -151.157 Base-Backbone interact. energy: -0.338 local terms energy: -155.257831 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -302.132821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.132821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.132821 (E_RNA) where: Base-Base interactions energy: -168.706 where: short stacking energy: -88.652 Base-Backbone interact. energy: -1.289 local terms energy: -132.138070 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -24.912 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: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -191.624817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.624817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.624817 (E_RNA) where: Base-Base interactions energy: -69.237 where: short stacking energy: -55.244 Base-Backbone interact. energy: -0.531 local terms energy: -121.857210 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: 6.744 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: 262 Temperature: 0.900000 Total energy: -809.537342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.537342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.537342 (E_RNA) where: Base-Base interactions energy: -558.010 where: short stacking energy: -256.914 Base-Backbone interact. energy: -0.318 local terms energy: -251.208904 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -52.202 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -78.703 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -755.962991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.962991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.962991 (E_RNA) where: Base-Base interactions energy: -508.424 where: short stacking energy: -224.945 Base-Backbone interact. energy: -0.822 local terms energy: -246.717155 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -62.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -740.913308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.913308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.913308 (E_RNA) where: Base-Base interactions energy: -507.684 where: short stacking energy: -230.158 Base-Backbone interact. energy: -0.059 local terms energy: -233.170899 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -69.853 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: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -712.588440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.588440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.588440 (E_RNA) where: Base-Base interactions energy: -482.478 where: short stacking energy: -203.615 Base-Backbone interact. energy: -0.655 local terms energy: -229.455688 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -689.779384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.779384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.779384 (E_RNA) where: Base-Base interactions energy: -482.008 where: short stacking energy: -208.976 Base-Backbone interact. energy: 0.987 local terms energy: -208.757818 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -54.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -663.440179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.440179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.440179 (E_RNA) where: Base-Base interactions energy: -474.081 where: short stacking energy: -203.123 Base-Backbone interact. energy: 0.042 local terms energy: -189.400547 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -583.175072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.175072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.175072 (E_RNA) where: Base-Base interactions energy: -376.012 where: short stacking energy: -158.847 Base-Backbone interact. energy: -2.270 local terms energy: -204.893878 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -45.561 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: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -548.197611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.197611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.197611 (E_RNA) where: Base-Base interactions energy: -367.738 where: short stacking energy: -171.193 Base-Backbone interact. energy: -0.282 local terms energy: -180.177990 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -292.247796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.247796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.247796 (E_RNA) where: Base-Base interactions energy: -137.638 where: short stacking energy: -91.678 Base-Backbone interact. energy: 1.088 local terms energy: -155.697731 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -207.916715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.916715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.916715 (E_RNA) where: Base-Base interactions energy: -75.496 where: short stacking energy: -62.719 Base-Backbone interact. energy: -0.387 local terms energy: -132.032725 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -1.773 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: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -804.717401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.717401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.717401 (E_RNA) where: Base-Base interactions energy: -547.134 where: short stacking energy: -259.332 Base-Backbone interact. energy: -1.435 local terms energy: -256.148275 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -77.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -747.590952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.590952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.590952 (E_RNA) where: Base-Base interactions energy: -507.293 where: short stacking energy: -245.729 Base-Backbone interact. energy: -0.155 local terms energy: -240.143153 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -68.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -749.695190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.695190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.695190 (E_RNA) where: Base-Base interactions energy: -503.499 where: short stacking energy: -239.267 Base-Backbone interact. energy: -0.468 local terms energy: -245.728607 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -39.445 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: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -696.665301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.665301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.665301 (E_RNA) where: Base-Base interactions energy: -464.827 where: short stacking energy: -203.962 Base-Backbone interact. energy: -1.367 local terms energy: -230.471097 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -66.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -697.143749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.143749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.143749 (E_RNA) where: Base-Base interactions energy: -481.415 where: short stacking energy: -217.333 Base-Backbone interact. energy: -0.154 local terms energy: -215.575037 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -63.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -669.908957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.908957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.908957 (E_RNA) where: Base-Base interactions energy: -468.220 where: short stacking energy: -197.345 Base-Backbone interact. energy: 2.916 local terms energy: -204.605073 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -44.934 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -51.638 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: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -559.415422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.415422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.415422 (E_RNA) where: Base-Base interactions energy: -377.139 where: short stacking energy: -172.366 Base-Backbone interact. energy: -1.108 local terms energy: -181.167926 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -40.187 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: 263 Temperature: 1.250000 Total energy: -577.984527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.984527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.984527 (E_RNA) where: Base-Base interactions energy: -386.581 where: short stacking energy: -180.813 Base-Backbone interact. energy: -0.087 local terms energy: -191.315869 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -294.909614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.909614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.909614 (E_RNA) where: Base-Base interactions energy: -148.806 where: short stacking energy: -89.551 Base-Backbone interact. energy: -0.541 local terms energy: -145.562058 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -16.867 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: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -206.941448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.941448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.941448 (E_RNA) where: Base-Base interactions energy: -94.917 where: short stacking energy: -72.248 Base-Backbone interact. energy: -1.624 local terms energy: -110.399985 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: 4.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -810.188274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.188274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.188274 (E_RNA) where: Base-Base interactions energy: -544.880 where: short stacking energy: -271.202 Base-Backbone interact. energy: -0.223 local terms energy: -265.085047 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -80.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -748.185960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.185960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.185960 (E_RNA) where: Base-Base interactions energy: -507.770 where: short stacking energy: -231.396 Base-Backbone interact. energy: -0.020 local terms energy: -240.396689 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -61.745 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: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -754.653239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.653239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.653239 (E_RNA) where: Base-Base interactions energy: -509.868 where: short stacking energy: -241.642 Base-Backbone interact. energy: 0.236 local terms energy: -245.021515 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -38.661 tors. eta vs tors. theta energy: -76.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -699.430860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.430860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.430860 (E_RNA) where: Base-Base interactions energy: -479.573 where: short stacking energy: -220.497 Base-Backbone interact. energy: 0.887 local terms energy: -220.744574 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -61.260 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: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -679.010863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.010863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.010863 (E_RNA) where: Base-Base interactions energy: -449.507 where: short stacking energy: -202.011 Base-Backbone interact. energy: -0.188 local terms energy: -229.316041 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -65.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -669.372909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.372909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.372909 (E_RNA) where: Base-Base interactions energy: -480.229 where: short stacking energy: -186.510 Base-Backbone interact. energy: -0.988 local terms energy: -188.155976 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -562.034427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.034427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.034427 (E_RNA) where: Base-Base interactions energy: -373.490 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.218 local terms energy: -188.326058 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -551.754554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.754554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.754554 (E_RNA) where: Base-Base interactions energy: -369.637 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.771 local terms energy: -181.346468 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -307.611972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.611972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.611972 (E_RNA) where: Base-Base interactions energy: -164.633 where: short stacking energy: -101.274 Base-Backbone interact. energy: -1.404 local terms energy: -141.575612 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -7.321 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: 264 Temperature: 1.350000 Total energy: -221.121649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.121649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.121649 (E_RNA) where: Base-Base interactions energy: -93.008 where: short stacking energy: -73.725 Base-Backbone interact. energy: -0.953 local terms energy: -127.160261 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -3.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -814.864807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.864807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.864807 (E_RNA) where: Base-Base interactions energy: -545.992 where: short stacking energy: -256.175 Base-Backbone interact. energy: -0.909 local terms energy: -267.963411 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -43.854 tors. eta vs tors. theta energy: -79.036 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: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -760.639147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.639147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.639147 (E_RNA) where: Base-Base interactions energy: -524.333 where: short stacking energy: -245.337 Base-Backbone interact. energy: -0.284 local terms energy: -236.022469 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -73.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -766.589770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.589770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.589770 (E_RNA) where: Base-Base interactions energy: -531.875 where: short stacking energy: -240.690 Base-Backbone interact. energy: 0.396 local terms energy: -235.110988 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -66.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -707.017270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.017270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.017270 (E_RNA) where: Base-Base interactions energy: -474.678 where: short stacking energy: -219.494 Base-Backbone interact. energy: -0.434 local terms energy: -231.904378 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -63.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -669.186470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.186470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.186470 (E_RNA) where: Base-Base interactions energy: -466.005 where: short stacking energy: -192.456 Base-Backbone interact. energy: -0.253 local terms energy: -202.928516 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -49.507 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: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -588.022617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.022617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.022617 (E_RNA) where: Base-Base interactions energy: -396.364 where: short stacking energy: -177.503 Base-Backbone interact. energy: 2.081 local terms energy: -193.739188 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -603.283710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.283710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.283710 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -169.668 Base-Backbone interact. energy: -1.138 local terms energy: -177.594560 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -538.627148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.627148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.627148 (E_RNA) where: Base-Base interactions energy: -352.209 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.580 local terms energy: -185.837889 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -42.454 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: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -266.988213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.988213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.988213 (E_RNA) where: Base-Base interactions energy: -136.374 where: short stacking energy: -82.706 Base-Backbone interact. energy: -1.534 local terms energy: -129.080037 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -215.114009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.114009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.114009 (E_RNA) where: Base-Base interactions energy: -77.699 where: short stacking energy: -59.119 Base-Backbone interact. energy: 0.767 local terms energy: -138.181871 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: 2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -809.856367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.856367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.856367 (E_RNA) where: Base-Base interactions energy: -564.389 where: short stacking energy: -248.723 Base-Backbone interact. energy: -0.213 local terms energy: -245.254630 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -75.592 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: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -759.814521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.814521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.814521 (E_RNA) where: Base-Base interactions energy: -518.227 where: short stacking energy: -240.419 Base-Backbone interact. energy: -0.682 local terms energy: -240.905419 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -70.569 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: 266 Temperature: 1.000000 Total energy: -775.443658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.443658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.443658 (E_RNA) where: Base-Base interactions energy: -530.832 where: short stacking energy: -251.817 Base-Backbone interact. energy: -0.255 local terms energy: -244.356419 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -75.637 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: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -711.815400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.815400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.815400 (E_RNA) where: Base-Base interactions energy: -479.353 where: short stacking energy: -214.059 Base-Backbone interact. energy: -0.553 local terms energy: -231.909391 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -65.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -615.063885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.063885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.063885 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -194.010 Base-Backbone interact. energy: -1.369 local terms energy: -200.198232 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -655.919085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.919085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.919085 (E_RNA) where: Base-Base interactions energy: -435.911 where: short stacking energy: -198.452 Base-Backbone interact. energy: -0.768 local terms energy: -219.239775 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -59.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -592.861938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.861938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.861938 (E_RNA) where: Base-Base interactions energy: -400.731 where: short stacking energy: -170.836 Base-Backbone interact. energy: -1.780 local terms energy: -190.350724 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -37.842 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: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -501.488652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.488652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.488652 (E_RNA) where: Base-Base interactions energy: -331.511 where: short stacking energy: -135.484 Base-Backbone interact. energy: -0.375 local terms energy: -169.603333 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -242.764673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.764673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.764673 (E_RNA) where: Base-Base interactions energy: -100.250 where: short stacking energy: -92.184 Base-Backbone interact. energy: -0.358 local terms energy: -142.156777 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -11.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -267.161671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.161671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.161671 (E_RNA) where: Base-Base interactions energy: -144.145 where: short stacking energy: -77.125 Base-Backbone interact. energy: 0.952 local terms energy: -123.968657 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: 6.159 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -807.107946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.107946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.107946 (E_RNA) where: Base-Base interactions energy: -566.843 where: short stacking energy: -262.132 Base-Backbone interact. energy: -0.157 local terms energy: -240.107311 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -78.385 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: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -782.732064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.732064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.732064 (E_RNA) where: Base-Base interactions energy: -535.549 where: short stacking energy: -244.751 Base-Backbone interact. energy: -0.398 local terms energy: -246.785120 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -70.413 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: 267 Temperature: 1.000000 Total energy: -734.948315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.948315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.948315 (E_RNA) where: Base-Base interactions energy: -511.293 where: short stacking energy: -244.365 Base-Backbone interact. energy: -0.057 local terms energy: -223.598091 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -35.361 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -70.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -690.735898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.735898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.735898 (E_RNA) where: Base-Base interactions energy: -465.746 where: short stacking energy: -214.044 Base-Backbone interact. energy: -2.227 local terms energy: -222.763344 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -63.320 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: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -596.629689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.629689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.629689 (E_RNA) where: Base-Base interactions energy: -387.360 where: short stacking energy: -185.232 Base-Backbone interact. energy: -0.880 local terms energy: -208.389735 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -643.736491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.736491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.736491 (E_RNA) where: Base-Base interactions energy: -435.328 where: short stacking energy: -192.310 Base-Backbone interact. energy: -0.531 local terms energy: -207.877233 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -604.277505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.277505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.277505 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -177.212 Base-Backbone interact. energy: -0.671 local terms energy: -179.925749 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -533.130411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.130411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.130411 (E_RNA) where: Base-Base interactions energy: -358.281 where: short stacking energy: -170.044 Base-Backbone interact. energy: 1.713 local terms energy: -176.562107 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -327.286003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.286003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.286003 (E_RNA) where: Base-Base interactions energy: -189.568 where: short stacking energy: -100.366 Base-Backbone interact. energy: -1.597 local terms energy: -136.120715 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -6.098 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: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -275.525095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.525095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.525095 (E_RNA) where: Base-Base interactions energy: -132.836 where: short stacking energy: -75.971 Base-Backbone interact. energy: 3.711 local terms energy: -146.400239 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -814.126970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.126970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.126970 (E_RNA) where: Base-Base interactions energy: -561.380 where: short stacking energy: -252.118 Base-Backbone interact. energy: -0.101 local terms energy: -252.646262 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -78.856 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: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -762.956196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.956196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.956196 (E_RNA) where: Base-Base interactions energy: -524.736 where: short stacking energy: -250.730 Base-Backbone interact. energy: 0.135 local terms energy: -238.354724 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -65.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -733.763720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.763720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.763720 (E_RNA) where: Base-Base interactions energy: -499.424 where: short stacking energy: -213.008 Base-Backbone interact. energy: -1.069 local terms energy: -233.271413 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -24.461 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: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -692.828289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.828289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.828289 (E_RNA) where: Base-Base interactions energy: -458.959 where: short stacking energy: -213.860 Base-Backbone interact. energy: -0.746 local terms energy: -233.123051 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -680.818095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.818095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.818095 (E_RNA) where: Base-Base interactions energy: -464.590 where: short stacking energy: -193.400 Base-Backbone interact. energy: 0.184 local terms energy: -216.411435 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -57.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -595.645140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.645140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.645140 (E_RNA) where: Base-Base interactions energy: -400.606 where: short stacking energy: -179.477 Base-Backbone interact. energy: -0.039 local terms energy: -195.000093 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -39.624 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -610.445772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.445772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.445772 (E_RNA) where: Base-Base interactions energy: -433.445 where: short stacking energy: -187.519 Base-Backbone interact. energy: 1.783 local terms energy: -178.783501 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -43.574 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: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -527.757002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.757002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.757002 (E_RNA) where: Base-Base interactions energy: -339.917 where: short stacking energy: -154.295 Base-Backbone interact. energy: 1.515 local terms energy: -189.354444 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -322.409480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.409480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.409480 (E_RNA) where: Base-Base interactions energy: -181.219 where: short stacking energy: -97.912 Base-Backbone interact. energy: -0.595 local terms energy: -140.595829 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -6.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -261.855278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.855278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.855278 (E_RNA) where: Base-Base interactions energy: -128.376 where: short stacking energy: -69.165 Base-Backbone interact. energy: -1.593 local terms energy: -131.886185 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -810.337921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.337921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.337921 (E_RNA) where: Base-Base interactions energy: -553.358 where: short stacking energy: -255.837 Base-Backbone interact. energy: 1.056 local terms energy: -258.035594 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -76.849 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: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -764.252036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.252036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.252036 (E_RNA) where: Base-Base interactions energy: -527.953 where: short stacking energy: -249.981 Base-Backbone interact. energy: -0.364 local terms energy: -235.935285 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -68.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -738.687043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.687043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.687043 (E_RNA) where: Base-Base interactions energy: -492.780 where: short stacking energy: -229.405 Base-Backbone interact. energy: -1.403 local terms energy: -244.503769 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -32.892 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: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -697.460760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.460760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.460760 (E_RNA) where: Base-Base interactions energy: -470.581 where: short stacking energy: -218.145 Base-Backbone interact. energy: -0.048 local terms energy: -226.832192 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -59.492 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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -675.152861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.152861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.152861 (E_RNA) where: Base-Base interactions energy: -449.361 where: short stacking energy: -213.223 Base-Backbone interact. energy: -0.713 local terms energy: -225.078752 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -62.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -630.937880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.937880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.937880 (E_RNA) where: Base-Base interactions energy: -439.164 where: short stacking energy: -190.115 Base-Backbone interact. energy: -0.214 local terms energy: -191.559800 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -42.995 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: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -557.783025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.783025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.783025 (E_RNA) where: Base-Base interactions energy: -366.770 where: short stacking energy: -154.846 Base-Backbone interact. energy: -2.673 local terms energy: -188.340521 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -515.269458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.269458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.269458 (E_RNA) where: Base-Base interactions energy: -342.480 where: short stacking energy: -157.720 Base-Backbone interact. energy: 4.361 local terms energy: -177.150877 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -30.987 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: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -279.928632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.928632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.928632 (E_RNA) where: Base-Base interactions energy: -138.611 where: short stacking energy: -86.283 Base-Backbone interact. energy: -1.357 local terms energy: -139.960316 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -265.481421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.481421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.481421 (E_RNA) where: Base-Base interactions energy: -133.869 where: short stacking energy: -87.267 Base-Backbone interact. energy: 4.095 local terms energy: -135.708037 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -10.934 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: 270 Temperature: 0.900000 Total energy: -805.775478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.775478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.775478 (E_RNA) where: Base-Base interactions energy: -561.371 where: short stacking energy: -258.605 Base-Backbone interact. energy: -0.392 local terms energy: -244.012798 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -72.274 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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -759.690148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.690148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.690148 (E_RNA) where: Base-Base interactions energy: -513.396 where: short stacking energy: -234.356 Base-Backbone interact. energy: -0.377 local terms energy: -245.917403 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -64.374 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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -730.184042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.184042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.184042 (E_RNA) where: Base-Base interactions energy: -511.781 where: short stacking energy: -228.063 Base-Backbone interact. energy: -1.034 local terms energy: -217.369165 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -59.583 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -727.517531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.517531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.517531 (E_RNA) where: Base-Base interactions energy: -482.544 where: short stacking energy: -220.181 Base-Backbone interact. energy: -0.799 local terms energy: -244.174761 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -64.488 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: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -679.063235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.063235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.063235 (E_RNA) where: Base-Base interactions energy: -455.331 where: short stacking energy: -203.652 Base-Backbone interact. energy: -0.253 local terms energy: -223.479647 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -56.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -634.975229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.975229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.975229 (E_RNA) where: Base-Base interactions energy: -448.423 where: short stacking energy: -177.391 Base-Backbone interact. energy: -0.712 local terms energy: -185.839348 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -541.386773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.386773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.386773 (E_RNA) where: Base-Base interactions energy: -348.451 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.607 local terms energy: -192.329415 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -548.828578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.828578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.828578 (E_RNA) where: Base-Base interactions energy: -358.311 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.966 local terms energy: -189.551194 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -306.979557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.979557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.979557 (E_RNA) where: Base-Base interactions energy: -149.545 where: short stacking energy: -91.734 Base-Backbone interact. energy: 0.331 local terms energy: -157.764889 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -272.376718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.376718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.376718 (E_RNA) where: Base-Base interactions energy: -130.743 where: short stacking energy: -72.290 Base-Backbone interact. energy: 2.986 local terms energy: -144.619767 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -801.926653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.926653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.926653 (E_RNA) where: Base-Base interactions energy: -555.371 where: short stacking energy: -259.162 Base-Backbone interact. energy: -0.332 local terms energy: -246.224190 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -73.790 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: 271 Temperature: 0.950000 Total energy: -768.623315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.623315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.623315 (E_RNA) where: Base-Base interactions energy: -522.344 where: short stacking energy: -246.149 Base-Backbone interact. energy: 1.013 local terms energy: -247.292244 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -69.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -754.551336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.551336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.551336 (E_RNA) where: Base-Base interactions energy: -529.036 where: short stacking energy: -223.148 Base-Backbone interact. energy: -0.573 local terms energy: -224.941543 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -31.221 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -702.437429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.437429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.437429 (E_RNA) where: Base-Base interactions energy: -480.535 where: short stacking energy: -200.640 Base-Backbone interact. energy: -1.343 local terms energy: -220.559724 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -61.702 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: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -699.975975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.975975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.975975 (E_RNA) where: Base-Base interactions energy: -498.583 where: short stacking energy: -208.850 Base-Backbone interact. energy: -1.183 local terms energy: -200.210252 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -56.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -629.061790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.061790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.061790 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -206.067 Base-Backbone interact. energy: -1.073 local terms energy: -204.158835 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -50.728 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: 271 Temperature: 1.200000 Total energy: -516.786440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.786440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.786440 (E_RNA) where: Base-Base interactions energy: -341.570 where: short stacking energy: -149.334 Base-Backbone interact. energy: -1.696 local terms energy: -173.520904 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -547.649582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.649582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.649582 (E_RNA) where: Base-Base interactions energy: -371.734 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.603 local terms energy: -175.312435 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -290.035260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.035260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.035260 (E_RNA) where: Base-Base interactions energy: -156.953 where: short stacking energy: -89.395 Base-Backbone interact. energy: 1.104 local terms energy: -134.186257 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -284.607765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.607765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.607765 (E_RNA) where: Base-Base interactions energy: -164.274 where: short stacking energy: -109.329 Base-Backbone interact. energy: 2.263 local terms energy: -122.596338 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -799.166732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.166732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.166732 (E_RNA) where: Base-Base interactions energy: -548.116 where: short stacking energy: -244.751 Base-Backbone interact. energy: -0.671 local terms energy: -250.378831 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -32.028 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: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -790.242479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.242479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.242479 (E_RNA) where: Base-Base interactions energy: -535.738 where: short stacking energy: -249.456 Base-Backbone interact. energy: -0.672 local terms energy: -253.832759 where: bonds (distance) C4'-P energy: -52.804 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -763.704719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.704719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.704719 (E_RNA) where: Base-Base interactions energy: -544.557 where: short stacking energy: -222.790 Base-Backbone interact. energy: -0.740 local terms energy: -218.408694 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -58.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -713.868265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.868265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.868265 (E_RNA) where: Base-Base interactions energy: -477.603 where: short stacking energy: -237.063 Base-Backbone interact. energy: -1.236 local terms energy: -235.028891 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -67.217 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: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -676.964825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.964825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.964825 (E_RNA) where: Base-Base interactions energy: -463.381 where: short stacking energy: -190.787 Base-Backbone interact. energy: 0.208 local terms energy: -213.792298 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -677.408048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.408048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.408048 (E_RNA) where: Base-Base interactions energy: -468.530 where: short stacking energy: -210.626 Base-Backbone interact. energy: -0.845 local terms energy: -208.032887 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -23.091 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: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -550.300434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.300434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.300434 (E_RNA) where: Base-Base interactions energy: -361.963 where: short stacking energy: -152.705 Base-Backbone interact. energy: 0.176 local terms energy: -188.513085 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -34.231 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: 272 Temperature: 1.250000 Total energy: -523.081928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.081928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.081928 (E_RNA) where: Base-Base interactions energy: -337.675 where: short stacking energy: -153.243 Base-Backbone interact. energy: 0.329 local terms energy: -185.735109 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -31.779 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: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -283.592911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.592911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.592911 (E_RNA) where: Base-Base interactions energy: -141.024 where: short stacking energy: -98.967 Base-Backbone interact. energy: -0.900 local terms energy: -141.668944 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -4.793 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: 272 Temperature: 1.350000 Total energy: -279.579977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.579977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.579977 (E_RNA) where: Base-Base interactions energy: -147.476 where: short stacking energy: -82.613 Base-Backbone interact. energy: 4.126 local terms energy: -136.229987 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -14.855 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: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -799.161155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.161155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.161155 (E_RNA) where: Base-Base interactions energy: -548.603 where: short stacking energy: -243.755 Base-Backbone interact. energy: -0.220 local terms energy: -250.338084 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -74.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -752.905676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.905676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.905676 (E_RNA) where: Base-Base interactions energy: -533.135 where: short stacking energy: -222.759 Base-Backbone interact. energy: -0.696 local terms energy: -219.075275 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -56.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -754.202307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.202307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.202307 (E_RNA) where: Base-Base interactions energy: -515.439 where: short stacking energy: -238.143 Base-Backbone interact. energy: -0.335 local terms energy: -238.428138 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -65.892 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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -715.234012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.234012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.234012 (E_RNA) where: Base-Base interactions energy: -484.940 where: short stacking energy: -225.982 Base-Backbone interact. energy: -0.907 local terms energy: -229.386290 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -62.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -664.520382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.520382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.520382 (E_RNA) where: Base-Base interactions energy: -451.481 where: short stacking energy: -214.448 Base-Backbone interact. energy: -0.106 local terms energy: -212.933522 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -59.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -670.482642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.482642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.482642 (E_RNA) where: Base-Base interactions energy: -466.438 where: short stacking energy: -193.404 Base-Backbone interact. energy: -0.599 local terms energy: -203.445405 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -55.674 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: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -579.145454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.145454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145454 (E_RNA) where: Base-Base interactions energy: -371.068 where: short stacking energy: -167.401 Base-Backbone interact. energy: 1.294 local terms energy: -209.371709 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -41.657 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -520.585775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.585775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.585775 (E_RNA) where: Base-Base interactions energy: -344.284 where: short stacking energy: -175.220 Base-Backbone interact. energy: 3.105 local terms energy: -179.406780 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -42.764 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: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -274.720128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.720128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.720128 (E_RNA) where: Base-Base interactions energy: -143.912 where: short stacking energy: -90.616 Base-Backbone interact. energy: -1.762 local terms energy: -129.046711 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -10.374 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -278.552572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.552572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.552572 (E_RNA) where: Base-Base interactions energy: -149.422 where: short stacking energy: -106.594 Base-Backbone interact. energy: -0.690 local terms energy: -128.440130 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -805.709861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.709861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.709861 (E_RNA) where: Base-Base interactions energy: -539.586 where: short stacking energy: -251.155 Base-Backbone interact. energy: -1.066 local terms energy: -265.058303 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -76.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -769.468706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.468706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.468706 (E_RNA) where: Base-Base interactions energy: -534.982 where: short stacking energy: -232.905 Base-Backbone interact. energy: -0.866 local terms energy: -233.620197 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -59.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -715.492592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.492592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.492592 (E_RNA) where: Base-Base interactions energy: -498.615 where: short stacking energy: -219.182 Base-Backbone interact. energy: -1.222 local terms energy: -215.656177 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -57.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -730.571568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.571568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.571568 (E_RNA) where: Base-Base interactions energy: -517.752 where: short stacking energy: -239.446 Base-Backbone interact. energy: -1.317 local terms energy: -211.503024 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -678.586732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.586732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.586732 (E_RNA) where: Base-Base interactions energy: -457.225 where: short stacking energy: -213.943 Base-Backbone interact. energy: -0.371 local terms energy: -220.990858 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -47.708 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -55.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -640.002588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.002588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.002588 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -211.914 Base-Backbone interact. energy: -1.432 local terms energy: -197.762180 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -577.098220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.098220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.098220 (E_RNA) where: Base-Base interactions energy: -387.817 where: short stacking energy: -188.271 Base-Backbone interact. energy: 0.674 local terms energy: -189.954615 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.605 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: 274 Temperature: 1.250000 Total energy: -528.153007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.153007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.153007 (E_RNA) where: Base-Base interactions energy: -359.670 where: short stacking energy: -154.477 Base-Backbone interact. energy: 0.570 local terms energy: -169.052411 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -280.380516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.380516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.380516 (E_RNA) where: Base-Base interactions energy: -155.125 where: short stacking energy: -86.609 Base-Backbone interact. energy: -0.348 local terms energy: -124.907323 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -277.412536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.412536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.412536 (E_RNA) where: Base-Base interactions energy: -131.189 where: short stacking energy: -73.516 Base-Backbone interact. energy: 0.082 local terms energy: -146.306055 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -795.194577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.194577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.194577 (E_RNA) where: Base-Base interactions energy: -535.517 where: short stacking energy: -239.766 Base-Backbone interact. energy: -1.092 local terms energy: -258.585557 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -76.871 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: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -748.883541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.883541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.883541 (E_RNA) where: Base-Base interactions energy: -519.167 where: short stacking energy: -240.355 Base-Backbone interact. energy: -1.107 local terms energy: -228.609184 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -59.788 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: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -747.889731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.889731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.889731 (E_RNA) where: Base-Base interactions energy: -521.806 where: short stacking energy: -226.502 Base-Backbone interact. energy: 0.041 local terms energy: -226.125207 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -61.815 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: 275 Temperature: 1.050000 Total energy: -726.798426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.798426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.798426 (E_RNA) where: Base-Base interactions energy: -500.229 where: short stacking energy: -228.975 Base-Backbone interact. energy: 0.613 local terms energy: -227.182247 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -67.971 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: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -697.245206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.245206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.245206 (E_RNA) where: Base-Base interactions energy: -468.379 where: short stacking energy: -217.725 Base-Backbone interact. energy: -0.478 local terms energy: -228.387390 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -68.459 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: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -674.576240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.576240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.576240 (E_RNA) where: Base-Base interactions energy: -451.909 where: short stacking energy: -190.761 Base-Backbone interact. energy: -0.430 local terms energy: -222.237038 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -57.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -552.972564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.972564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.972564 (E_RNA) where: Base-Base interactions energy: -374.294 where: short stacking energy: -167.165 Base-Backbone interact. energy: 0.976 local terms energy: -179.654493 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -40.289 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: 275 Temperature: 1.250000 Total energy: -531.232499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.232499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.232499 (E_RNA) where: Base-Base interactions energy: -355.381 where: short stacking energy: -163.322 Base-Backbone interact. energy: 1.146 local terms energy: -176.997421 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -289.324676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.324676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.324676 (E_RNA) where: Base-Base interactions energy: -125.920 where: short stacking energy: -85.024 Base-Backbone interact. energy: -1.322 local terms energy: -162.082418 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -283.480115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.480115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.480115 (E_RNA) where: Base-Base interactions energy: -151.532 where: short stacking energy: -102.990 Base-Backbone interact. energy: 0.647 local terms energy: -132.595761 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -797.060594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.060594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.060594 (E_RNA) where: Base-Base interactions energy: -541.397 where: short stacking energy: -255.926 Base-Backbone interact. energy: -1.134 local terms energy: -254.529986 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -72.472 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: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -765.027498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.027498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.027498 (E_RNA) where: Base-Base interactions energy: -539.955 where: short stacking energy: -231.503 Base-Backbone interact. energy: -1.165 local terms energy: -223.907476 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -61.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -724.469280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.469280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.469280 (E_RNA) where: Base-Base interactions energy: -505.710 where: short stacking energy: -222.541 Base-Backbone interact. energy: -0.652 local terms energy: -218.106936 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -61.594 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: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -721.381299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.381299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.381299 (E_RNA) where: Base-Base interactions energy: -500.281 where: short stacking energy: -229.740 Base-Backbone interact. energy: -0.759 local terms energy: -220.341293 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -707.415589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.415589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.415589 (E_RNA) where: Base-Base interactions energy: -476.568 where: short stacking energy: -219.912 Base-Backbone interact. energy: 0.286 local terms energy: -231.134040 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -67.234 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: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -668.368060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.368060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.368060 (E_RNA) where: Base-Base interactions energy: -467.000 where: short stacking energy: -207.455 Base-Backbone interact. energy: 0.425 local terms energy: -201.793839 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -56.362 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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -574.234216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.234216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.234216 (E_RNA) where: Base-Base interactions energy: -385.809 where: short stacking energy: -164.164 Base-Backbone interact. energy: 1.400 local terms energy: -189.824992 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -510.127916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.127916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.127916 (E_RNA) where: Base-Base interactions energy: -327.726 where: short stacking energy: -148.883 Base-Backbone interact. energy: -0.415 local terms energy: -181.986920 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -304.297229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.297229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.297229 (E_RNA) where: Base-Base interactions energy: -156.926 where: short stacking energy: -89.149 Base-Backbone interact. energy: 0.070 local terms energy: -147.441162 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -9.340 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: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -263.857759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.857759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.857759 (E_RNA) where: Base-Base interactions energy: -137.120 where: short stacking energy: -72.083 Base-Backbone interact. energy: -0.528 local terms energy: -126.210039 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -0.982 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: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -791.327021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.327021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.327021 (E_RNA) where: Base-Base interactions energy: -547.748 where: short stacking energy: -247.711 Base-Backbone interact. energy: -0.142 local terms energy: -243.437867 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -76.746 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -773.844348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.844348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.844348 (E_RNA) where: Base-Base interactions energy: -529.270 where: short stacking energy: -232.971 Base-Backbone interact. energy: -0.341 local terms energy: -244.233922 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -774.791042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.791042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.791042 (E_RNA) where: Base-Base interactions energy: -549.241 where: short stacking energy: -234.923 Base-Backbone interact. energy: 2.685 local terms energy: -228.234367 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -60.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -707.121567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.121567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.121567 (E_RNA) where: Base-Base interactions energy: -475.919 where: short stacking energy: -227.051 Base-Backbone interact. energy: -0.064 local terms energy: -231.138725 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -32.904 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: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -716.668062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.668062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.668062 (E_RNA) where: Base-Base interactions energy: -489.600 where: short stacking energy: -229.915 Base-Backbone interact. energy: -0.468 local terms energy: -226.600346 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -59.380 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: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -652.366670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.366670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.366670 (E_RNA) where: Base-Base interactions energy: -458.314 where: short stacking energy: -173.087 Base-Backbone interact. energy: -0.797 local terms energy: -193.256350 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -549.095460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.095460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.095460 (E_RNA) where: Base-Base interactions energy: -368.655 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.751 local terms energy: -179.689511 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -44.508 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: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -483.805671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.805671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.805671 (E_RNA) where: Base-Base interactions energy: -302.243 where: short stacking energy: -141.121 Base-Backbone interact. energy: -0.290 local terms energy: -181.272250 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -332.513563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.513563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.513563 (E_RNA) where: Base-Base interactions energy: -183.782 where: short stacking energy: -94.792 Base-Backbone interact. energy: -0.668 local terms energy: -148.064279 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -259.800960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.800960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.800960 (E_RNA) where: Base-Base interactions energy: -124.181 where: short stacking energy: -90.437 Base-Backbone interact. energy: -0.723 local terms energy: -134.896827 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -9.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -791.758974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.758974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.758974 (E_RNA) where: Base-Base interactions energy: -538.527 where: short stacking energy: -235.059 Base-Backbone interact. energy: 0.807 local terms energy: -254.039672 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -784.022240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.022240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.022240 (E_RNA) where: Base-Base interactions energy: -544.504 where: short stacking energy: -244.945 Base-Backbone interact. energy: -0.879 local terms energy: -238.640123 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -75.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -749.622812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.622812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.622812 (E_RNA) where: Base-Base interactions energy: -520.275 where: short stacking energy: -220.930 Base-Backbone interact. energy: -1.049 local terms energy: -228.299142 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -55.119 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: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -726.866148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.866148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.866148 (E_RNA) where: Base-Base interactions energy: -502.000 where: short stacking energy: -234.460 Base-Backbone interact. energy: 0.424 local terms energy: -225.289833 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -68.656 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: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -690.566050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.566050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.566050 (E_RNA) where: Base-Base interactions energy: -484.313 where: short stacking energy: -211.192 Base-Backbone interact. energy: 0.505 local terms energy: -206.758755 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -30.931 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: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -705.298040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.298040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.298040 (E_RNA) where: Base-Base interactions energy: -503.522 where: short stacking energy: -217.847 Base-Backbone interact. energy: 2.674 local terms energy: -204.450904 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -62.649 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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -564.825930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.825930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.825930 (E_RNA) where: Base-Base interactions energy: -389.103 where: short stacking energy: -166.599 Base-Backbone interact. energy: -1.080 local terms energy: -174.643428 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -38.864 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: 278 Temperature: 1.250000 Total energy: -465.097058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.097058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.097058 (E_RNA) where: Base-Base interactions energy: -312.414 where: short stacking energy: -133.462 Base-Backbone interact. energy: 0.613 local terms energy: -153.296308 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -317.088547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.088547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.088547 (E_RNA) where: Base-Base interactions energy: -177.844 where: short stacking energy: -101.579 Base-Backbone interact. energy: 1.375 local terms energy: -140.619778 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -12.929 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: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -203.772756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.772756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.772756 (E_RNA) where: Base-Base interactions energy: -68.621 where: short stacking energy: -61.781 Base-Backbone interact. energy: -0.884 local terms energy: -134.267891 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: 3.998 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: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -780.014056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.014056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.014056 (E_RNA) where: Base-Base interactions energy: -556.753 where: short stacking energy: -243.446 Base-Backbone interact. energy: 0.959 local terms energy: -224.220563 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -61.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -785.976818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.976818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.976818 (E_RNA) where: Base-Base interactions energy: -537.284 where: short stacking energy: -250.330 Base-Backbone interact. energy: -1.220 local terms energy: -247.472572 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -53.411 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -72.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -777.738658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.738658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.738658 (E_RNA) where: Base-Base interactions energy: -550.489 where: short stacking energy: -230.879 Base-Backbone interact. energy: -1.075 local terms energy: -226.174630 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -63.309 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: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -721.407401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.407401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.407401 (E_RNA) where: Base-Base interactions energy: -492.518 where: short stacking energy: -232.030 Base-Backbone interact. energy: -0.397 local terms energy: -228.493253 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -29.489 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: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -689.005253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.005253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.005253 (E_RNA) where: Base-Base interactions energy: -478.775 where: short stacking energy: -200.536 Base-Backbone interact. energy: 1.284 local terms energy: -211.514942 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -57.188 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: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -679.189997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.189997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.189997 (E_RNA) where: Base-Base interactions energy: -479.779 where: short stacking energy: -211.544 Base-Backbone interact. energy: -0.366 local terms energy: -199.044821 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -57.743 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: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -552.862015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.862015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.862015 (E_RNA) where: Base-Base interactions energy: -363.171 where: short stacking energy: -177.673 Base-Backbone interact. energy: -0.473 local terms energy: -189.218074 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -465.611289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.611289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.611289 (E_RNA) where: Base-Base interactions energy: -296.536 where: short stacking energy: -133.201 Base-Backbone interact. energy: 1.769 local terms energy: -170.844612 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -25.608 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: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -290.468755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.468755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.468755 (E_RNA) where: Base-Base interactions energy: -143.074 where: short stacking energy: -97.250 Base-Backbone interact. energy: -0.535 local terms energy: -146.859533 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -14.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -209.139087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.139087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.139087 (E_RNA) where: Base-Base interactions energy: -92.306 where: short stacking energy: -59.863 Base-Backbone interact. energy: -0.287 local terms energy: -116.545766 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: 1.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -773.985188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.985188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.985188 (E_RNA) where: Base-Base interactions energy: -543.025 where: short stacking energy: -237.267 Base-Backbone interact. energy: -0.095 local terms energy: -230.864906 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -63.364 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: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -776.420611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.420611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.420611 (E_RNA) where: Base-Base interactions energy: -523.352 where: short stacking energy: -233.813 Base-Backbone interact. energy: -1.198 local terms energy: -251.870720 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -74.316 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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -773.488228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.488228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.488228 (E_RNA) where: Base-Base interactions energy: -538.473 where: short stacking energy: -232.757 Base-Backbone interact. energy: -0.438 local terms energy: -234.577301 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -62.351 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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -730.408824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.408824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.408824 (E_RNA) where: Base-Base interactions energy: -494.331 where: short stacking energy: -242.357 Base-Backbone interact. energy: -0.653 local terms energy: -235.425043 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -32.472 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: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -690.746120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.746120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.746120 (E_RNA) where: Base-Base interactions energy: -482.043 where: short stacking energy: -213.918 Base-Backbone interact. energy: -2.057 local terms energy: -206.646036 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -56.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -680.530768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.530768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.530768 (E_RNA) where: Base-Base interactions energy: -468.597 where: short stacking energy: -201.383 Base-Backbone interact. energy: -0.612 local terms energy: -211.322071 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -506.055637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.055637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.055637 (E_RNA) where: Base-Base interactions energy: -329.850 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.192 local terms energy: -176.013508 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -30.350 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: 280 Temperature: 1.250000 Total energy: -450.875289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.875289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.875289 (E_RNA) where: Base-Base interactions energy: -283.217 where: short stacking energy: -128.701 Base-Backbone interact. energy: -1.589 local terms energy: -166.069303 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -20.301 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: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -302.403928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.403928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.403928 (E_RNA) where: Base-Base interactions energy: -165.874 where: short stacking energy: -95.631 Base-Backbone interact. energy: -1.888 local terms energy: -134.642346 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -11.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -203.989487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.989487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.989487 (E_RNA) where: Base-Base interactions energy: -79.573 where: short stacking energy: -65.436 Base-Backbone interact. energy: -0.017 local terms energy: -124.399321 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -786.873809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.873809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.873809 (E_RNA) where: Base-Base interactions energy: -554.852 where: short stacking energy: -247.906 Base-Backbone interact. energy: -0.298 local terms energy: -231.724371 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -53.915 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -66.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -781.975150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.975150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.975150 (E_RNA) where: Base-Base interactions energy: -545.100 where: short stacking energy: -231.517 Base-Backbone interact. energy: -2.967 local terms energy: -233.908001 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -60.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -776.427567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.427567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.427567 (E_RNA) where: Base-Base interactions energy: -533.659 where: short stacking energy: -246.065 Base-Backbone interact. energy: -0.243 local terms energy: -242.525963 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -78.290 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -722.978019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.978019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.978019 (E_RNA) where: Base-Base interactions energy: -497.587 where: short stacking energy: -218.003 Base-Backbone interact. energy: -0.280 local terms energy: -225.111020 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -721.946101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.946101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.946101 (E_RNA) where: Base-Base interactions energy: -493.008 where: short stacking energy: -228.903 Base-Backbone interact. energy: 1.106 local terms energy: -230.043618 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -65.695 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -678.348601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.348601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.348601 (E_RNA) where: Base-Base interactions energy: -461.994 where: short stacking energy: -200.417 Base-Backbone interact. energy: -0.817 local terms energy: -215.536963 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -53.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -498.143889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.143889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.143889 (E_RNA) where: Base-Base interactions energy: -339.993 where: short stacking energy: -153.830 Base-Backbone interact. energy: -1.030 local terms energy: -157.120634 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -36.988 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -480.234231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.234231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.234231 (E_RNA) where: Base-Base interactions energy: -311.469 where: short stacking energy: -145.876 Base-Backbone interact. energy: 2.051 local terms energy: -170.816347 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -333.201003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.201003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.201003 (E_RNA) where: Base-Base interactions energy: -193.212 where: short stacking energy: -118.538 Base-Backbone interact. energy: 1.282 local terms energy: -141.271660 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -22.843 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: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -223.691997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.691997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.691997 (E_RNA) where: Base-Base interactions energy: -97.586 where: short stacking energy: -98.637 Base-Backbone interact. energy: 3.056 local terms energy: -129.161599 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -35.044 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: 0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -785.798963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.798963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.798963 (E_RNA) where: Base-Base interactions energy: -544.017 where: short stacking energy: -241.068 Base-Backbone interact. energy: -1.261 local terms energy: -240.520628 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -66.468 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: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -788.571160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.571160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.571160 (E_RNA) where: Base-Base interactions energy: -558.283 where: short stacking energy: -228.501 Base-Backbone interact. energy: 0.813 local terms energy: -231.101553 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -64.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -765.157602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.157602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.157602 (E_RNA) where: Base-Base interactions energy: -528.490 where: short stacking energy: -241.805 Base-Backbone interact. energy: -0.022 local terms energy: -236.645709 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -79.590 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -740.385168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.385168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.385168 (E_RNA) where: Base-Base interactions energy: -497.268 where: short stacking energy: -229.169 Base-Backbone interact. energy: -0.263 local terms energy: -242.855079 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -67.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -710.958640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.958640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.958640 (E_RNA) where: Base-Base interactions energy: -476.571 where: short stacking energy: -215.331 Base-Backbone interact. energy: -0.092 local terms energy: -234.295302 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -34.603 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: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -660.751144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.751144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.751144 (E_RNA) where: Base-Base interactions energy: -456.255 where: short stacking energy: -197.423 Base-Backbone interact. energy: -0.065 local terms energy: -204.431678 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -512.262662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.262662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.262662 (E_RNA) where: Base-Base interactions energy: -345.991 where: short stacking energy: -153.407 Base-Backbone interact. energy: -0.843 local terms energy: -165.428678 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -489.326093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.326093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.326093 (E_RNA) where: Base-Base interactions energy: -321.024 where: short stacking energy: -155.981 Base-Backbone interact. energy: 0.377 local terms energy: -168.679568 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -34.474 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: 282 Temperature: 1.300000 Total energy: -280.599558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.599558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.599558 (E_RNA) where: Base-Base interactions energy: -167.843 where: short stacking energy: -98.308 Base-Backbone interact. energy: -0.425 local terms energy: -112.331357 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -216.727199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.727199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.727199 (E_RNA) where: Base-Base interactions energy: -95.010 where: short stacking energy: -69.340 Base-Backbone interact. energy: 0.308 local terms energy: -122.024804 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -778.779149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.779149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.779149 (E_RNA) where: Base-Base interactions energy: -533.153 where: short stacking energy: -218.211 Base-Backbone interact. energy: -0.326 local terms energy: -245.300566 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -64.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -788.471803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.471803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.471803 (E_RNA) where: Base-Base interactions energy: -558.304 where: short stacking energy: -232.777 Base-Backbone interact. energy: -0.756 local terms energy: -229.412195 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -63.007 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: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -768.736693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.736693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.736693 (E_RNA) where: Base-Base interactions energy: -528.784 where: short stacking energy: -256.044 Base-Backbone interact. energy: -0.018 local terms energy: -239.933827 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -74.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -722.701095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.701095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.701095 (E_RNA) where: Base-Base interactions energy: -489.169 where: short stacking energy: -215.142 Base-Backbone interact. energy: -0.001 local terms energy: -233.530551 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -66.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -717.574606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.574606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.574606 (E_RNA) where: Base-Base interactions energy: -486.013 where: short stacking energy: -238.764 Base-Backbone interact. energy: -0.384 local terms energy: -231.178036 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -71.363 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -677.783988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.783988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.783988 (E_RNA) where: Base-Base interactions energy: -459.688 where: short stacking energy: -215.899 Base-Backbone interact. energy: -0.803 local terms energy: -217.293494 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -55.106 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: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -528.655586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.655586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.655586 (E_RNA) where: Base-Base interactions energy: -349.494 where: short stacking energy: -154.472 Base-Backbone interact. energy: 0.579 local terms energy: -179.740104 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -473.508091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.508091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.508091 (E_RNA) where: Base-Base interactions energy: -311.222 where: short stacking energy: -140.766 Base-Backbone interact. energy: -1.340 local terms energy: -160.946013 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -282.095543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.095543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.095543 (E_RNA) where: Base-Base interactions energy: -136.651 where: short stacking energy: -79.338 Base-Backbone interact. energy: -0.581 local terms energy: -144.864131 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -27.520 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: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -221.407419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.407419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.407419 (E_RNA) where: Base-Base interactions energy: -94.497 where: short stacking energy: -68.430 Base-Backbone interact. energy: -1.196 local terms energy: -125.714724 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -25.745 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: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -801.058307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.058307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.058307 (E_RNA) where: Base-Base interactions energy: -582.685 where: short stacking energy: -237.372 Base-Backbone interact. energy: -1.171 local terms energy: -217.202646 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -60.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -778.352614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.352614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.352614 (E_RNA) where: Base-Base interactions energy: -540.038 where: short stacking energy: -233.779 Base-Backbone interact. energy: -0.391 local terms energy: -237.923785 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -59.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -760.959037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.959037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.959037 (E_RNA) where: Base-Base interactions energy: -522.256 where: short stacking energy: -244.622 Base-Backbone interact. energy: -1.079 local terms energy: -237.623666 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -76.339 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: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -728.166905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.166905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.166905 (E_RNA) where: Base-Base interactions energy: -492.499 where: short stacking energy: -215.839 Base-Backbone interact. energy: 0.441 local terms energy: -236.108609 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -69.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -708.533699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.533699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.533699 (E_RNA) where: Base-Base interactions energy: -474.357 where: short stacking energy: -221.617 Base-Backbone interact. energy: -0.461 local terms energy: -233.716065 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -72.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -679.905409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.905409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.905409 (E_RNA) where: Base-Base interactions energy: -460.437 where: short stacking energy: -203.967 Base-Backbone interact. energy: -0.930 local terms energy: -218.538188 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -53.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -515.707229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.707229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.707229 (E_RNA) where: Base-Base interactions energy: -330.263 where: short stacking energy: -169.851 Base-Backbone interact. energy: -2.407 local terms energy: -183.037458 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -518.205621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.205621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.205621 (E_RNA) where: Base-Base interactions energy: -344.853 where: short stacking energy: -141.940 Base-Backbone interact. energy: -0.969 local terms energy: -172.383471 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -24.634 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: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -306.912889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.912889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.912889 (E_RNA) where: Base-Base interactions energy: -160.248 where: short stacking energy: -71.801 Base-Backbone interact. energy: -0.343 local terms energy: -146.321169 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: 0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -193.002474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.002474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.002474 (E_RNA) where: Base-Base interactions energy: -73.093 where: short stacking energy: -72.195 Base-Backbone interact. energy: -0.758 local terms energy: -119.151326 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: 2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -813.354223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.354223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.354223 (E_RNA) where: Base-Base interactions energy: -568.044 where: short stacking energy: -249.903 Base-Backbone interact. energy: -2.334 local terms energy: -242.976548 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -71.071 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: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -779.725909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.725909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.725909 (E_RNA) where: Base-Base interactions energy: -530.730 where: short stacking energy: -256.741 Base-Backbone interact. energy: -1.321 local terms energy: -247.675680 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -73.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -748.183424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.183424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.183424 (E_RNA) where: Base-Base interactions energy: -520.702 where: short stacking energy: -222.525 Base-Backbone interact. energy: -0.088 local terms energy: -227.394196 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -734.898260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.898260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.898260 (E_RNA) where: Base-Base interactions energy: -492.143 where: short stacking energy: -221.904 Base-Backbone interact. energy: -0.599 local terms energy: -242.157091 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -68.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -715.764662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.764662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.764662 (E_RNA) where: Base-Base interactions energy: -486.132 where: short stacking energy: -198.082 Base-Backbone interact. energy: -0.656 local terms energy: -228.976945 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -63.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -683.154007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.154007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.154007 (E_RNA) where: Base-Base interactions energy: -460.398 where: short stacking energy: -200.633 Base-Backbone interact. energy: 1.472 local terms energy: -224.227660 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -494.371475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.371475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.371475 (E_RNA) where: Base-Base interactions energy: -316.406 where: short stacking energy: -152.198 Base-Backbone interact. energy: -1.010 local terms energy: -176.955484 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -27.632 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: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -547.314416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.314416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.314416 (E_RNA) where: Base-Base interactions energy: -373.785 where: short stacking energy: -163.776 Base-Backbone interact. energy: 0.651 local terms energy: -174.179836 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -290.766809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.766809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.766809 (E_RNA) where: Base-Base interactions energy: -145.702 where: short stacking energy: -85.915 Base-Backbone interact. energy: 0.750 local terms energy: -145.814435 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -219.471213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.471213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.471213 (E_RNA) where: Base-Base interactions energy: -80.791 where: short stacking energy: -56.873 Base-Backbone interact. energy: 0.945 local terms energy: -139.624773 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -802.490777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.490777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.490777 (E_RNA) where: Base-Base interactions energy: -565.523 where: short stacking energy: -237.189 Base-Backbone interact. energy: -1.204 local terms energy: -235.763381 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -787.448475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.448475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.448475 (E_RNA) where: Base-Base interactions energy: -543.970 where: short stacking energy: -254.977 Base-Backbone interact. energy: 0.163 local terms energy: -243.641095 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -72.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -770.829559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.829559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.829559 (E_RNA) where: Base-Base interactions energy: -538.625 where: short stacking energy: -220.664 Base-Backbone interact. energy: -0.433 local terms energy: -231.771193 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -733.680497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.680497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.680497 (E_RNA) where: Base-Base interactions energy: -495.014 where: short stacking energy: -228.828 Base-Backbone interact. energy: 0.003 local terms energy: -238.669167 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -67.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -685.041773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.041773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.041773 (E_RNA) where: Base-Base interactions energy: -481.805 where: short stacking energy: -209.636 Base-Backbone interact. energy: -0.772 local terms energy: -202.465418 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -678.794581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.794581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.794581 (E_RNA) where: Base-Base interactions energy: -466.501 where: short stacking energy: -192.350 Base-Backbone interact. energy: 0.012 local terms energy: -212.305297 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -57.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -556.227541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.227541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.227541 (E_RNA) where: Base-Base interactions energy: -372.571 where: short stacking energy: -145.032 Base-Backbone interact. energy: -1.101 local terms energy: -182.555785 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -32.521 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: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -476.609593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.609593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.609593 (E_RNA) where: Base-Base interactions energy: -304.152 where: short stacking energy: -137.756 Base-Backbone interact. energy: -0.251 local terms energy: -172.206883 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -294.790336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.790336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.790336 (E_RNA) where: Base-Base interactions energy: -148.292 where: short stacking energy: -83.666 Base-Backbone interact. energy: 0.644 local terms energy: -147.142542 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -7.577 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: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -204.706742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.706742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.706742 (E_RNA) where: Base-Base interactions energy: -74.280 where: short stacking energy: -61.786 Base-Backbone interact. energy: -0.903 local terms energy: -129.523121 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -7.170 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: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -813.124323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.124323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.124323 (E_RNA) where: Base-Base interactions energy: -576.120 where: short stacking energy: -237.894 Base-Backbone interact. energy: -1.069 local terms energy: -235.935447 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -61.385 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -789.120455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.120455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.120455 (E_RNA) where: Base-Base interactions energy: -536.594 where: short stacking energy: -249.653 Base-Backbone interact. energy: -0.798 local terms energy: -251.729131 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -73.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -743.106246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.106246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.106246 (E_RNA) where: Base-Base interactions energy: -526.616 where: short stacking energy: -226.640 Base-Backbone interact. energy: -0.495 local terms energy: -215.995527 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -28.349 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: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -735.798372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.798372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.798372 (E_RNA) where: Base-Base interactions energy: -490.424 where: short stacking energy: -239.573 Base-Backbone interact. energy: -0.118 local terms energy: -245.256809 where: bonds (distance) C4'-P energy: -38.753 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -72.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -699.935950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.935950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.935950 (E_RNA) where: Base-Base interactions energy: -481.088 where: short stacking energy: -210.751 Base-Backbone interact. energy: -0.630 local terms energy: -218.218592 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -65.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -694.776323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.776323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.776323 (E_RNA) where: Base-Base interactions energy: -495.033 where: short stacking energy: -215.248 Base-Backbone interact. energy: -1.257 local terms energy: -198.486640 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -56.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -551.958599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.958599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.958599 (E_RNA) where: Base-Base interactions energy: -386.421 where: short stacking energy: -155.346 Base-Backbone interact. energy: 0.947 local terms energy: -166.484761 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -479.425160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.425160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.425160 (E_RNA) where: Base-Base interactions energy: -304.903 where: short stacking energy: -138.305 Base-Backbone interact. energy: 0.580 local terms energy: -175.101718 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -30.744 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: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -280.966526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.966526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.966526 (E_RNA) where: Base-Base interactions energy: -127.996 where: short stacking energy: -78.397 Base-Backbone interact. energy: 3.753 local terms energy: -156.723564 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -9.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -197.275601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.275601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.275601 (E_RNA) where: Base-Base interactions energy: -62.105 where: short stacking energy: -52.448 Base-Backbone interact. energy: -1.384 local terms energy: -133.786732 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: 13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -810.848271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.848271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.848271 (E_RNA) where: Base-Base interactions energy: -552.177 where: short stacking energy: -258.293 Base-Backbone interact. energy: -0.069 local terms energy: -258.601608 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -57.333 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -76.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -807.300505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.300505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.300505 (E_RNA) where: Base-Base interactions energy: -562.802 where: short stacking energy: -238.295 Base-Backbone interact. energy: -0.548 local terms energy: -243.950660 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -67.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -730.541564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.541564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.541564 (E_RNA) where: Base-Base interactions energy: -498.861 where: short stacking energy: -231.831 Base-Backbone interact. energy: 0.072 local terms energy: -231.752837 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -64.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -732.039663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.039663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.039663 (E_RNA) where: Base-Base interactions energy: -514.229 where: short stacking energy: -213.210 Base-Backbone interact. energy: 0.151 local terms energy: -217.962006 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -57.585 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -732.298327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.298327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.298327 (E_RNA) where: Base-Base interactions energy: -504.250 where: short stacking energy: -207.922 Base-Backbone interact. energy: -2.126 local terms energy: -225.922368 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -58.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -681.833993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.833993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.833993 (E_RNA) where: Base-Base interactions energy: -471.302 where: short stacking energy: -211.882 Base-Backbone interact. energy: -0.322 local terms energy: -210.210639 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -45.749 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -59.395 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: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -508.971334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.971334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.971334 (E_RNA) where: Base-Base interactions energy: -334.068 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.491 local terms energy: -174.411799 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -40.950 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -581.301206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.301206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.301206 (E_RNA) where: Base-Base interactions energy: -400.395 where: short stacking energy: -177.898 Base-Backbone interact. energy: 1.246 local terms energy: -182.151959 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -36.731 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: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -274.227609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.227609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.227609 (E_RNA) where: Base-Base interactions energy: -142.774 where: short stacking energy: -103.797 Base-Backbone interact. energy: -0.748 local terms energy: -130.705500 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -200.118178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.118178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.118178 (E_RNA) where: Base-Base interactions energy: -85.025 where: short stacking energy: -50.951 Base-Backbone interact. energy: -1.531 local terms energy: -113.561853 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: 15.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -807.587212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.587212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.587212 (E_RNA) where: Base-Base interactions energy: -556.998 where: short stacking energy: -247.738 Base-Backbone interact. energy: -1.027 local terms energy: -249.562042 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -32.789 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: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -776.448355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.448355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.448355 (E_RNA) where: Base-Base interactions energy: -547.949 where: short stacking energy: -228.195 Base-Backbone interact. energy: -0.568 local terms energy: -227.931171 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -37.632 tors. eta vs tors. theta energy: -60.450 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: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -744.125056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.125056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.125056 (E_RNA) where: Base-Base interactions energy: -510.106 where: short stacking energy: -232.254 Base-Backbone interact. energy: -0.743 local terms energy: -233.275728 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -68.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -728.194717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.194717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.194717 (E_RNA) where: Base-Base interactions energy: -501.242 where: short stacking energy: -227.416 Base-Backbone interact. energy: -0.250 local terms energy: -226.702507 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -32.873 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: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -692.555309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.555309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.555309 (E_RNA) where: Base-Base interactions energy: -469.536 where: short stacking energy: -207.312 Base-Backbone interact. energy: -1.338 local terms energy: -221.681256 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -62.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -681.072178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.072178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.072178 (E_RNA) where: Base-Base interactions energy: -466.064 where: short stacking energy: -199.630 Base-Backbone interact. energy: 0.374 local terms energy: -215.381945 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -57.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -512.032006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.032006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.032006 (E_RNA) where: Base-Base interactions energy: -329.914 where: short stacking energy: -163.478 Base-Backbone interact. energy: 0.732 local terms energy: -182.850836 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -40.849 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -539.085055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.085055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.085055 (E_RNA) where: Base-Base interactions energy: -370.653 where: short stacking energy: -162.890 Base-Backbone interact. energy: -1.707 local terms energy: -166.725223 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -34.479 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: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -276.411000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.411000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.411000 (E_RNA) where: Base-Base interactions energy: -145.397 where: short stacking energy: -91.732 Base-Backbone interact. energy: 0.760 local terms energy: -131.773622 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -3.234 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: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -224.135917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.135917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.135917 (E_RNA) where: Base-Base interactions energy: -92.694 where: short stacking energy: -69.777 Base-Backbone interact. energy: -2.209 local terms energy: -129.232888 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: 3.243 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: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -799.011165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.011165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.011165 (E_RNA) where: Base-Base interactions energy: -539.044 where: short stacking energy: -250.604 Base-Backbone interact. energy: 1.717 local terms energy: -261.684018 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -78.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -795.335776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.335776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.335776 (E_RNA) where: Base-Base interactions energy: -560.381 where: short stacking energy: -241.975 Base-Backbone interact. energy: -0.634 local terms energy: -234.320808 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -64.260 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: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -735.441838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.441838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.441838 (E_RNA) where: Base-Base interactions energy: -495.285 where: short stacking energy: -241.262 Base-Backbone interact. energy: -1.655 local terms energy: -238.501472 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -69.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -742.907489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.907489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.907489 (E_RNA) where: Base-Base interactions energy: -502.480 where: short stacking energy: -243.046 Base-Backbone interact. energy: -0.235 local terms energy: -240.191812 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -78.011 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: 290 Temperature: 1.100000 Total energy: -715.758966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.758966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.758966 (E_RNA) where: Base-Base interactions energy: -499.750 where: short stacking energy: -225.683 Base-Backbone interact. energy: -0.862 local terms energy: -215.146759 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -60.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -661.023289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.023289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.023289 (E_RNA) where: Base-Base interactions energy: -458.205 where: short stacking energy: -197.373 Base-Backbone interact. energy: -0.848 local terms energy: -201.970080 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -54.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -568.597718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.597718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.597718 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.670 local terms energy: -166.810977 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -492.011138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.011138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.011138 (E_RNA) where: Base-Base interactions energy: -332.868 where: short stacking energy: -142.698 Base-Backbone interact. energy: 0.899 local terms energy: -160.042075 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -33.536 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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -292.947489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.947489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.947489 (E_RNA) where: Base-Base interactions energy: -152.836 where: short stacking energy: -95.882 Base-Backbone interact. energy: 0.210 local terms energy: -140.321753 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -9.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -227.121403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.121403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.121403 (E_RNA) where: Base-Base interactions energy: -93.749 where: short stacking energy: -83.090 Base-Backbone interact. energy: 0.402 local terms energy: -133.774558 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -9.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -793.985138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.985138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.985138 (E_RNA) where: Base-Base interactions energy: -541.305 where: short stacking energy: -251.344 Base-Backbone interact. energy: -0.246 local terms energy: -252.434273 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -80.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -785.341480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.341480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.341480 (E_RNA) where: Base-Base interactions energy: -554.630 where: short stacking energy: -231.589 Base-Backbone interact. energy: -1.344 local terms energy: -229.367917 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -56.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -749.213050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.213050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.213050 (E_RNA) where: Base-Base interactions energy: -508.586 where: short stacking energy: -246.614 Base-Backbone interact. energy: -0.562 local terms energy: -240.065051 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -51.722 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -69.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -705.345948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.345948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.345948 (E_RNA) where: Base-Base interactions energy: -487.771 where: short stacking energy: -220.099 Base-Backbone interact. energy: 0.958 local terms energy: -218.533209 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -58.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -715.374802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.374802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.374802 (E_RNA) where: Base-Base interactions energy: -477.515 where: short stacking energy: -224.281 Base-Backbone interact. energy: -0.232 local terms energy: -237.627360 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -74.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -637.860011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.860011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.860011 (E_RNA) where: Base-Base interactions energy: -445.224 where: short stacking energy: -193.744 Base-Backbone interact. energy: -0.568 local terms energy: -192.068507 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -49.396 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: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -614.561391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.561391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.561391 (E_RNA) where: Base-Base interactions energy: -425.483 where: short stacking energy: -172.981 Base-Backbone interact. energy: 1.576 local terms energy: -190.655347 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -38.458 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: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -485.469777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.469777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.469777 (E_RNA) where: Base-Base interactions energy: -305.222 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.876 local terms energy: -179.371675 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -36.434 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: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -278.285545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.285545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.285545 (E_RNA) where: Base-Base interactions energy: -134.784 where: short stacking energy: -91.547 Base-Backbone interact. energy: 0.876 local terms energy: -144.378304 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -226.918922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.918922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.918922 (E_RNA) where: Base-Base interactions energy: -89.309 where: short stacking energy: -66.736 Base-Backbone interact. energy: -0.066 local terms energy: -137.543574 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -23.398 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: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -821.291253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.291253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.291253 (E_RNA) where: Base-Base interactions energy: -580.932 where: short stacking energy: -241.121 Base-Backbone interact. energy: 0.493 local terms energy: -240.852525 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -60.947 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: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -790.040013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.040013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.040013 (E_RNA) where: Base-Base interactions energy: -542.534 where: short stacking energy: -263.262 Base-Backbone interact. energy: 0.996 local terms energy: -248.502405 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -75.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -765.933872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.933872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.933872 (E_RNA) where: Base-Base interactions energy: -534.700 where: short stacking energy: -236.589 Base-Backbone interact. energy: -1.228 local terms energy: -230.006365 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -71.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -694.374862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.374862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.374862 (E_RNA) where: Base-Base interactions energy: -469.844 where: short stacking energy: -209.276 Base-Backbone interact. energy: -0.305 local terms energy: -224.226565 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -60.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -625.829636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.829636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.829636 (E_RNA) where: Base-Base interactions energy: -423.955 where: short stacking energy: -176.748 Base-Backbone interact. energy: -0.575 local terms energy: -201.299219 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -24.263 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: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -696.960558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.960558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.960558 (E_RNA) where: Base-Base interactions energy: -474.537 where: short stacking energy: -215.178 Base-Backbone interact. energy: 0.735 local terms energy: -223.158215 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -24.119 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: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -611.500006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.500006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.500006 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -183.953 Base-Backbone interact. energy: 0.289 local terms energy: -185.769319 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -45.033 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: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -511.441532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.441532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.441532 (E_RNA) where: Base-Base interactions energy: -337.147 where: short stacking energy: -128.870 Base-Backbone interact. energy: -1.612 local terms energy: -172.683241 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -217.472660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.472660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.472660 (E_RNA) where: Base-Base interactions energy: -99.011 where: short stacking energy: -76.625 Base-Backbone interact. energy: -0.224 local terms energy: -118.237701 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: 1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -270.008501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.008501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.008501 (E_RNA) where: Base-Base interactions energy: -129.840 where: short stacking energy: -81.009 Base-Backbone interact. energy: -0.927 local terms energy: -139.242409 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -814.974430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.974430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.974430 (E_RNA) where: Base-Base interactions energy: -568.208 where: short stacking energy: -245.536 Base-Backbone interact. energy: -1.960 local terms energy: -244.805748 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -67.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -786.727900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.727900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.727900 (E_RNA) where: Base-Base interactions energy: -537.147 where: short stacking energy: -249.731 Base-Backbone interact. energy: -0.901 local terms energy: -248.680171 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -79.277 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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -756.772238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.772238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.772238 (E_RNA) where: Base-Base interactions energy: -522.662 where: short stacking energy: -222.009 Base-Backbone interact. energy: 0.870 local terms energy: -234.979454 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -69.336 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: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -670.089107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.089107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.089107 (E_RNA) where: Base-Base interactions energy: -438.715 where: short stacking energy: -190.062 Base-Backbone interact. energy: -1.239 local terms energy: -230.135068 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -687.158039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.158039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.158039 (E_RNA) where: Base-Base interactions energy: -464.284 where: short stacking energy: -209.203 Base-Backbone interact. energy: -1.407 local terms energy: -221.467029 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -37.318 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -57.000 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: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -707.804760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.804760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.804760 (E_RNA) where: Base-Base interactions energy: -485.046 where: short stacking energy: -203.403 Base-Backbone interact. energy: 0.305 local terms energy: -223.063564 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -58.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -580.858361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.858361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.858361 (E_RNA) where: Base-Base interactions energy: -404.440 where: short stacking energy: -176.537 Base-Backbone interact. energy: -1.640 local terms energy: -174.778605 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -41.632 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: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -494.444258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.444258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.444258 (E_RNA) where: Base-Base interactions energy: -327.320 where: short stacking energy: -152.039 Base-Backbone interact. energy: 2.674 local terms energy: -169.797471 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -31.908 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: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -271.567455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.567455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.567455 (E_RNA) where: Base-Base interactions energy: -137.321 where: short stacking energy: -81.956 Base-Backbone interact. energy: 0.244 local terms energy: -134.489869 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -9.215 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: 293 Temperature: 1.350000 Total energy: -270.940454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.940454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.940454 (E_RNA) where: Base-Base interactions energy: -137.175 where: short stacking energy: -78.201 Base-Backbone interact. energy: -2.308 local terms energy: -131.457673 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -795.741321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.741321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.741321 (E_RNA) where: Base-Base interactions energy: -558.030 where: short stacking energy: -239.676 Base-Backbone interact. energy: -0.964 local terms energy: -236.747301 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -61.934 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: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -782.699591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.699591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.699591 (E_RNA) where: Base-Base interactions energy: -549.767 where: short stacking energy: -251.386 Base-Backbone interact. energy: -0.274 local terms energy: -232.658844 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -74.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -751.385987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.385987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.385987 (E_RNA) where: Base-Base interactions energy: -513.421 where: short stacking energy: -221.425 Base-Backbone interact. energy: 0.302 local terms energy: -238.266687 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -63.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -680.765563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.765563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.765563 (E_RNA) where: Base-Base interactions energy: -459.727 where: short stacking energy: -203.508 Base-Backbone interact. energy: -1.660 local terms energy: -219.378800 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -53.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -716.082214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.082214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.082214 (E_RNA) where: Base-Base interactions energy: -465.888 where: short stacking energy: -223.499 Base-Backbone interact. energy: -0.595 local terms energy: -249.599748 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -72.924 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: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -662.557179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.557179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.557179 (E_RNA) where: Base-Base interactions energy: -449.810 where: short stacking energy: -188.307 Base-Backbone interact. energy: -0.916 local terms energy: -211.831767 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -46.929 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: 294 Temperature: 1.200000 Total energy: -624.499470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.499470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.499470 (E_RNA) where: Base-Base interactions energy: -416.642 where: short stacking energy: -173.266 Base-Backbone interact. energy: -0.728 local terms energy: -207.129801 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -507.660933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.660933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.660933 (E_RNA) where: Base-Base interactions energy: -322.528 where: short stacking energy: -142.376 Base-Backbone interact. energy: -0.499 local terms energy: -184.633550 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -273.232273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.232273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.232273 (E_RNA) where: Base-Base interactions energy: -136.667 where: short stacking energy: -93.232 Base-Backbone interact. energy: -1.907 local terms energy: -134.657589 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -12.926 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: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -245.340899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.340899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.340899 (E_RNA) where: Base-Base interactions energy: -106.592 where: short stacking energy: -66.784 Base-Backbone interact. energy: -0.923 local terms energy: -137.826129 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: 1.061 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: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -793.947049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.947049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.947049 (E_RNA) where: Base-Base interactions energy: -559.263 where: short stacking energy: -229.044 Base-Backbone interact. energy: -0.833 local terms energy: -233.851325 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -762.676541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.676541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.676541 (E_RNA) where: Base-Base interactions energy: -532.752 where: short stacking energy: -225.541 Base-Backbone interact. energy: -0.346 local terms energy: -229.578411 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -64.396 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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -762.531674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.531674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.531674 (E_RNA) where: Base-Base interactions energy: -527.860 where: short stacking energy: -245.784 Base-Backbone interact. energy: -0.778 local terms energy: -233.893871 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -74.787 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: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -721.540109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.540109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.540109 (E_RNA) where: Base-Base interactions energy: -502.960 where: short stacking energy: -236.904 Base-Backbone interact. energy: -0.836 local terms energy: -217.743750 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -61.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -663.086326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.086326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.086326 (E_RNA) where: Base-Base interactions energy: -457.985 where: short stacking energy: -181.776 Base-Backbone interact. energy: -1.139 local terms energy: -203.962487 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -667.833272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.833272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.833272 (E_RNA) where: Base-Base interactions energy: -457.994 where: short stacking energy: -214.673 Base-Backbone interact. energy: 0.580 local terms energy: -210.419121 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -60.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -668.969822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.969822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.969822 (E_RNA) where: Base-Base interactions energy: -459.588 where: short stacking energy: -194.149 Base-Backbone interact. energy: -0.528 local terms energy: -208.853264 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -473.143836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.143836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.143836 (E_RNA) where: Base-Base interactions energy: -311.442 where: short stacking energy: -161.526 Base-Backbone interact. energy: 1.628 local terms energy: -163.329361 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -290.882954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.882954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.882954 (E_RNA) where: Base-Base interactions energy: -154.021 where: short stacking energy: -99.946 Base-Backbone interact. energy: -0.927 local terms energy: -135.934733 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -11.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -282.779471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.779471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.779471 (E_RNA) where: Base-Base interactions energy: -127.873 where: short stacking energy: -78.408 Base-Backbone interact. energy: -0.949 local terms energy: -153.957570 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -6.359 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: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -819.960254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.960254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.960254 (E_RNA) where: Base-Base interactions energy: -572.020 where: short stacking energy: -236.262 Base-Backbone interact. energy: -1.109 local terms energy: -246.831707 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -62.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -780.119395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.119395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.119395 (E_RNA) where: Base-Base interactions energy: -545.734 where: short stacking energy: -240.548 Base-Backbone interact. energy: -0.225 local terms energy: -234.160488 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -66.335 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -754.943269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.943269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.943269 (E_RNA) where: Base-Base interactions energy: -503.735 where: short stacking energy: -256.277 Base-Backbone interact. energy: -0.729 local terms energy: -250.478560 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -78.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -725.729128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.729128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.729128 (E_RNA) where: Base-Base interactions energy: -502.385 where: short stacking energy: -234.386 Base-Backbone interact. energy: 1.111 local terms energy: -224.455452 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -64.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -692.247681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.247681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.247681 (E_RNA) where: Base-Base interactions energy: -468.828 where: short stacking energy: -222.904 Base-Backbone interact. energy: -0.875 local terms energy: -222.544692 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -61.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -685.672174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.672174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.672174 (E_RNA) where: Base-Base interactions energy: -496.244 where: short stacking energy: -212.750 Base-Backbone interact. energy: 2.056 local terms energy: -191.483905 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -40.082 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -55.862 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: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -692.298350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.298350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.298350 (E_RNA) where: Base-Base interactions energy: -484.475 where: short stacking energy: -212.008 Base-Backbone interact. energy: 0.063 local terms energy: -207.886280 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -62.130 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -489.490020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.490020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.490020 (E_RNA) where: Base-Base interactions energy: -327.317 where: short stacking energy: -146.278 Base-Backbone interact. energy: 0.643 local terms energy: -162.816333 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -24.792 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -288.156395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.156395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.156395 (E_RNA) where: Base-Base interactions energy: -150.899 where: short stacking energy: -89.803 Base-Backbone interact. energy: -1.582 local terms energy: -135.675563 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -193.572795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.572795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.572795 (E_RNA) where: Base-Base interactions energy: -64.402 where: short stacking energy: -62.849 Base-Backbone interact. energy: 1.085 local terms energy: -130.255351 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -818.278479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.278479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.278479 (E_RNA) where: Base-Base interactions energy: -577.379 where: short stacking energy: -248.954 Base-Backbone interact. energy: -2.238 local terms energy: -238.661070 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -46.101 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -59.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -745.062122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.062122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.062122 (E_RNA) where: Base-Base interactions energy: -505.086 where: short stacking energy: -238.879 Base-Backbone interact. energy: -0.053 local terms energy: -239.923504 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -70.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -743.903871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.903871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.903871 (E_RNA) where: Base-Base interactions energy: -505.661 where: short stacking energy: -219.257 Base-Backbone interact. energy: -0.588 local terms energy: -237.655421 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -52.039 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -65.213 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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -725.302175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.302175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.302175 (E_RNA) where: Base-Base interactions energy: -502.014 where: short stacking energy: -236.293 Base-Backbone interact. energy: 2.290 local terms energy: -225.578182 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -33.670 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -686.436574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.436574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.436574 (E_RNA) where: Base-Base interactions energy: -467.232 where: short stacking energy: -216.725 Base-Backbone interact. energy: -1.100 local terms energy: -218.104895 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -35.174 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -59.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -727.538826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.538826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.538826 (E_RNA) where: Base-Base interactions energy: -508.028 where: short stacking energy: -209.437 Base-Backbone interact. energy: -0.734 local terms energy: -218.777328 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -61.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -651.272603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.272603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.272603 (E_RNA) where: Base-Base interactions energy: -453.086 where: short stacking energy: -183.823 Base-Backbone interact. energy: -1.104 local terms energy: -197.082636 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -26.416 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -503.105284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.105284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.105284 (E_RNA) where: Base-Base interactions energy: -341.853 where: short stacking energy: -158.611 Base-Backbone interact. energy: 0.012 local terms energy: -161.264397 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -290.198519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.198519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.198519 (E_RNA) where: Base-Base interactions energy: -134.213 where: short stacking energy: -93.330 Base-Backbone interact. energy: 0.659 local terms energy: -156.644302 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -198.324468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.324468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.324468 (E_RNA) where: Base-Base interactions energy: -57.836 where: short stacking energy: -55.832 Base-Backbone interact. energy: -0.780 local terms energy: -139.708627 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: 7.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -801.230460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.230460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.230460 (E_RNA) where: Base-Base interactions energy: -567.008 where: short stacking energy: -237.541 Base-Backbone interact. energy: -0.463 local terms energy: -233.759301 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -60.018 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: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -750.710669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.710669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.710669 (E_RNA) where: Base-Base interactions energy: -495.271 where: short stacking energy: -243.020 Base-Backbone interact. energy: 0.505 local terms energy: -255.944530 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -79.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -743.104887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.104887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.104887 (E_RNA) where: Base-Base interactions energy: -514.581 where: short stacking energy: -218.120 Base-Backbone interact. energy: -1.043 local terms energy: -227.480845 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -60.801 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: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -724.580743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.580743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.580743 (E_RNA) where: Base-Base interactions energy: -495.369 where: short stacking energy: -225.168 Base-Backbone interact. energy: -0.377 local terms energy: -228.835119 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -62.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -740.023406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.023406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.023406 (E_RNA) where: Base-Base interactions energy: -520.842 where: short stacking energy: -199.707 Base-Backbone interact. energy: -1.612 local terms energy: -217.569337 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -637.349429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.349429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.349429 (E_RNA) where: Base-Base interactions energy: -429.628 where: short stacking energy: -198.982 Base-Backbone interact. energy: -0.905 local terms energy: -206.816507 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -57.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -619.700770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.700770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.700770 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -176.786 Base-Backbone interact. energy: -1.524 local terms energy: -182.226822 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -461.789471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.789471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.789471 (E_RNA) where: Base-Base interactions energy: -301.724 where: short stacking energy: -156.915 Base-Backbone interact. energy: 0.593 local terms energy: -160.658526 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -290.672085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.672085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.672085 (E_RNA) where: Base-Base interactions energy: -140.615 where: short stacking energy: -106.360 Base-Backbone interact. energy: -0.305 local terms energy: -149.752632 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -220.912039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.912039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.912039 (E_RNA) where: Base-Base interactions energy: -96.452 where: short stacking energy: -80.333 Base-Backbone interact. energy: -1.077 local terms energy: -123.382284 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -6.822 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: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -814.909749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.909749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.909749 (E_RNA) where: Base-Base interactions energy: -565.602 where: short stacking energy: -242.557 Base-Backbone interact. energy: -0.968 local terms energy: -248.339982 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -69.515 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: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -760.970843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.970843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.970843 (E_RNA) where: Base-Base interactions energy: -509.209 where: short stacking energy: -254.949 Base-Backbone interact. energy: -0.024 local terms energy: -251.737415 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -78.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -735.687628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.687628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.687628 (E_RNA) where: Base-Base interactions energy: -499.874 where: short stacking energy: -222.897 Base-Backbone interact. energy: -1.455 local terms energy: -234.358578 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -65.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -756.667316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.667316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.667316 (E_RNA) where: Base-Base interactions energy: -526.279 where: short stacking energy: -223.688 Base-Backbone interact. energy: -0.843 local terms energy: -229.545182 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -63.802 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: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -719.183461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.183461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.183461 (E_RNA) where: Base-Base interactions energy: -492.608 where: short stacking energy: -223.941 Base-Backbone interact. energy: -0.517 local terms energy: -226.058941 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -63.831 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: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -682.809461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.809461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.809461 (E_RNA) where: Base-Base interactions energy: -455.397 where: short stacking energy: -206.752 Base-Backbone interact. energy: -0.195 local terms energy: -227.216745 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -61.376 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: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -636.203042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.203042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.203042 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -187.107 Base-Backbone interact. energy: -0.324 local terms energy: -212.731663 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -52.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -481.731538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.731538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.731538 (E_RNA) where: Base-Base interactions energy: -327.571 where: short stacking energy: -137.923 Base-Backbone interact. energy: 2.091 local terms energy: -156.250690 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -282.442581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.442581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.442581 (E_RNA) where: Base-Base interactions energy: -134.507 where: short stacking energy: -90.339 Base-Backbone interact. energy: 1.297 local terms energy: -149.231887 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -224.110440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.110440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.110440 (E_RNA) where: Base-Base interactions energy: -99.459 where: short stacking energy: -64.881 Base-Backbone interact. energy: 0.231 local terms energy: -124.882633 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: 2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -801.912486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.912486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.912486 (E_RNA) where: Base-Base interactions energy: -565.029 where: short stacking energy: -226.668 Base-Backbone interact. energy: 1.043 local terms energy: -237.925712 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -61.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -769.515832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.515832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.515832 (E_RNA) where: Base-Base interactions energy: -518.420 where: short stacking energy: -256.347 Base-Backbone interact. energy: -0.429 local terms energy: -250.667144 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -77.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -769.056818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.056818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.056818 (E_RNA) where: Base-Base interactions energy: -528.966 where: short stacking energy: -213.334 Base-Backbone interact. energy: -0.496 local terms energy: -239.594576 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -36.335 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: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -741.218086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.218086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.218086 (E_RNA) where: Base-Base interactions energy: -513.523 where: short stacking energy: -224.220 Base-Backbone interact. energy: -1.016 local terms energy: -226.679534 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -62.557 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: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -722.537092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.537092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.537092 (E_RNA) where: Base-Base interactions energy: -482.649 where: short stacking energy: -217.918 Base-Backbone interact. energy: -0.776 local terms energy: -239.111593 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -69.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -676.663107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.663107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.663107 (E_RNA) where: Base-Base interactions energy: -455.576 where: short stacking energy: -211.513 Base-Backbone interact. energy: -0.120 local terms energy: -220.967748 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -67.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -635.619304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.619304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.619304 (E_RNA) where: Base-Base interactions energy: -448.090 where: short stacking energy: -210.293 Base-Backbone interact. energy: 5.389 local terms energy: -192.917948 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -36.237 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -56.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -457.364949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.364949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.364949 (E_RNA) where: Base-Base interactions energy: -279.246 where: short stacking energy: -122.510 Base-Backbone interact. energy: -0.861 local terms energy: -177.258332 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -296.590601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.590601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.590601 (E_RNA) where: Base-Base interactions energy: -157.062 where: short stacking energy: -84.212 Base-Backbone interact. energy: -0.321 local terms energy: -139.208192 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -21.140 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: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -197.919088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.919088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.919088 (E_RNA) where: Base-Base interactions energy: -82.710 where: short stacking energy: -72.985 Base-Backbone interact. energy: 1.656 local terms energy: -116.865176 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: 10.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -793.962317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.962317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.962317 (E_RNA) where: Base-Base interactions energy: -561.274 where: short stacking energy: -239.116 Base-Backbone interact. energy: -0.392 local terms energy: -232.295866 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -62.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -786.829196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.829196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.829196 (E_RNA) where: Base-Base interactions energy: -548.120 where: short stacking energy: -225.882 Base-Backbone interact. energy: -1.683 local terms energy: -237.026724 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -60.579 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: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -745.264277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.264277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.264277 (E_RNA) where: Base-Base interactions energy: -507.187 where: short stacking energy: -245.680 Base-Backbone interact. energy: -0.146 local terms energy: -237.931817 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -71.181 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: 301 Temperature: 1.050000 Total energy: -723.338009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.338009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.338009 (E_RNA) where: Base-Base interactions energy: -490.671 where: short stacking energy: -218.399 Base-Backbone interact. energy: -0.591 local terms energy: -232.076481 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -59.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -684.260999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.260999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.260999 (E_RNA) where: Base-Base interactions energy: -474.131 where: short stacking energy: -196.305 Base-Backbone interact. energy: -0.622 local terms energy: -209.508250 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -54.380 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: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -671.733407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.733407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.733407 (E_RNA) where: Base-Base interactions energy: -462.607 where: short stacking energy: -208.814 Base-Backbone interact. energy: -1.001 local terms energy: -208.124943 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -629.322543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.322543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.322543 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -199.132 Base-Backbone interact. energy: 1.670 local terms energy: -202.812153 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -54.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -435.885146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.885146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.885146 (E_RNA) where: Base-Base interactions energy: -266.216 where: short stacking energy: -103.955 Base-Backbone interact. energy: 0.410 local terms energy: -170.078425 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -23.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -283.147027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.147027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.147027 (E_RNA) where: Base-Base interactions energy: -137.652 where: short stacking energy: -91.709 Base-Backbone interact. energy: -0.813 local terms energy: -144.682091 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -13.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -201.256235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.256235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.256235 (E_RNA) where: Base-Base interactions energy: -87.377 where: short stacking energy: -72.031 Base-Backbone interact. energy: -0.643 local terms energy: -113.235988 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -814.433563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.433563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.433563 (E_RNA) where: Base-Base interactions energy: -575.222 where: short stacking energy: -232.612 Base-Backbone interact. energy: 0.624 local terms energy: -239.835643 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -778.231909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.231909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.231909 (E_RNA) where: Base-Base interactions energy: -547.441 where: short stacking energy: -234.706 Base-Backbone interact. energy: 0.098 local terms energy: -230.889170 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -62.195 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: 302 Temperature: 1.000000 Total energy: -756.738623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.738623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.738623 (E_RNA) where: Base-Base interactions energy: -513.852 where: short stacking energy: -235.155 Base-Backbone interact. energy: -0.664 local terms energy: -242.222625 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -725.511645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.511645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.511645 (E_RNA) where: Base-Base interactions energy: -496.075 where: short stacking energy: -237.613 Base-Backbone interact. energy: -0.117 local terms energy: -229.319907 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -73.078 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: 302 Temperature: 1.100000 Total energy: -703.316868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.316868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.316868 (E_RNA) where: Base-Base interactions energy: -485.421 where: short stacking energy: -210.215 Base-Backbone interact. energy: -0.835 local terms energy: -217.061567 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -68.518 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: 302 Temperature: 1.150000 Total energy: -655.370919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.370919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.370919 (E_RNA) where: Base-Base interactions energy: -458.297 where: short stacking energy: -207.824 Base-Backbone interact. energy: 1.130 local terms energy: -198.203288 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -54.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -603.804204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.804204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.804204 (E_RNA) where: Base-Base interactions energy: -385.767 where: short stacking energy: -186.180 Base-Backbone interact. energy: 0.177 local terms energy: -218.213948 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -60.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -436.414918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.414918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.414918 (E_RNA) where: Base-Base interactions energy: -273.373 where: short stacking energy: -116.177 Base-Backbone interact. energy: -1.682 local terms energy: -161.359129 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -278.072642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.072642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.072642 (E_RNA) where: Base-Base interactions energy: -147.309 where: short stacking energy: -104.715 Base-Backbone interact. energy: 1.683 local terms energy: -132.447490 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -8.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -206.250088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.250088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.250088 (E_RNA) where: Base-Base interactions energy: -71.714 where: short stacking energy: -71.221 Base-Backbone interact. energy: -0.668 local terms energy: -133.867693 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -2.615 tors. eta vs tors. theta energy: -9.756 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: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -800.917930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.917930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.917930 (E_RNA) where: Base-Base interactions energy: -570.491 where: short stacking energy: -239.300 Base-Backbone interact. energy: 2.914 local terms energy: -233.340264 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -70.670 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: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -779.258336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.258336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.258336 (E_RNA) where: Base-Base interactions energy: -545.018 where: short stacking energy: -255.589 Base-Backbone interact. energy: -0.260 local terms energy: -233.981032 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -67.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -779.915388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.915388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.915388 (E_RNA) where: Base-Base interactions energy: -548.797 where: short stacking energy: -224.833 Base-Backbone interact. energy: -1.886 local terms energy: -229.232659 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -36.579 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: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -743.482003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.482003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.482003 (E_RNA) where: Base-Base interactions energy: -500.061 where: short stacking energy: -245.978 Base-Backbone interact. energy: -0.790 local terms energy: -242.630732 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -81.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -713.418318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.418318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.418318 (E_RNA) where: Base-Base interactions energy: -488.067 where: short stacking energy: -206.081 Base-Backbone interact. energy: -0.900 local terms energy: -224.451621 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -62.603 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: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -674.720692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.720692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.720692 (E_RNA) where: Base-Base interactions energy: -455.944 where: short stacking energy: -195.557 Base-Backbone interact. energy: -0.874 local terms energy: -217.902800 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -55.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -529.071515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.071515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.071515 (E_RNA) where: Base-Base interactions energy: -348.420 where: short stacking energy: -176.969 Base-Backbone interact. energy: -0.691 local terms energy: -179.960053 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -37.439 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: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -367.253547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.253547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.253547 (E_RNA) where: Base-Base interactions energy: -233.568 where: short stacking energy: -127.478 Base-Backbone interact. energy: -0.243 local terms energy: -133.442605 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -284.160621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.160621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.160621 (E_RNA) where: Base-Base interactions energy: -151.524 where: short stacking energy: -93.881 Base-Backbone interact. energy: -1.265 local terms energy: -131.371624 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -5.574 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: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -208.368909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.368909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.368909 (E_RNA) where: Base-Base interactions energy: -77.388 where: short stacking energy: -73.086 Base-Backbone interact. energy: 0.855 local terms energy: -131.836077 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -785.265554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.265554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.265554 (E_RNA) where: Base-Base interactions energy: -536.901 where: short stacking energy: -244.659 Base-Backbone interact. energy: -0.677 local terms energy: -247.687906 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -70.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -784.520725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.520725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.520725 (E_RNA) where: Base-Base interactions energy: -541.604 where: short stacking energy: -224.392 Base-Backbone interact. energy: -0.999 local terms energy: -241.917590 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -61.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -775.649883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.649883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.649883 (E_RNA) where: Base-Base interactions energy: -543.532 where: short stacking energy: -227.386 Base-Backbone interact. energy: 3.015 local terms energy: -235.133281 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -34.281 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: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -746.331708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.331708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.331708 (E_RNA) where: Base-Base interactions energy: -496.228 where: short stacking energy: -246.974 Base-Backbone interact. energy: -0.635 local terms energy: -249.469121 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -80.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -708.923388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.923388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.923388 (E_RNA) where: Base-Base interactions energy: -487.744 where: short stacking energy: -222.203 Base-Backbone interact. energy: 1.358 local terms energy: -222.536785 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -66.007 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: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -660.543066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.543066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.543066 (E_RNA) where: Base-Base interactions energy: -444.977 where: short stacking energy: -193.830 Base-Backbone interact. energy: -0.268 local terms energy: -215.297551 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -54.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -517.788002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.788002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.788002 (E_RNA) where: Base-Base interactions energy: -346.151 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.553 local terms energy: -171.084473 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -36.847 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: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -369.585134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.585134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.585134 (E_RNA) where: Base-Base interactions energy: -208.904 where: short stacking energy: -118.032 Base-Backbone interact. energy: -0.757 local terms energy: -159.924623 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -277.755953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.755953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.755953 (E_RNA) where: Base-Base interactions energy: -139.186 where: short stacking energy: -68.200 Base-Backbone interact. energy: -1.151 local terms energy: -137.418923 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -45.267 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -3.476 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: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -203.595237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.595237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.595237 (E_RNA) where: Base-Base interactions energy: -77.632 where: short stacking energy: -50.169 Base-Backbone interact. energy: 0.126 local terms energy: -126.088483 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -23.676 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: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -800.934590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.934590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.934590 (E_RNA) where: Base-Base interactions energy: -555.076 where: short stacking energy: -260.392 Base-Backbone interact. energy: -0.284 local terms energy: -245.574650 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -73.670 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: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -780.248593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.248593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.248593 (E_RNA) where: Base-Base interactions energy: -544.750 where: short stacking energy: -225.936 Base-Backbone interact. energy: -0.888 local terms energy: -234.610203 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -61.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -787.089916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.089916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.089916 (E_RNA) where: Base-Base interactions energy: -556.773 where: short stacking energy: -231.882 Base-Backbone interact. energy: -0.261 local terms energy: -230.056254 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -67.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -732.039883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.039883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.039883 (E_RNA) where: Base-Base interactions energy: -484.122 where: short stacking energy: -225.749 Base-Backbone interact. energy: -0.220 local terms energy: -247.698637 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -34.681 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: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -731.472169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.472169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.472169 (E_RNA) where: Base-Base interactions energy: -500.546 where: short stacking energy: -222.617 Base-Backbone interact. energy: -1.363 local terms energy: -229.563149 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -70.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -654.562810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.562810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.562810 (E_RNA) where: Base-Base interactions energy: -451.045 where: short stacking energy: -205.692 Base-Backbone interact. energy: -0.338 local terms energy: -203.179579 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -56.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -550.597910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.597910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.597910 (E_RNA) where: Base-Base interactions energy: -352.003 where: short stacking energy: -188.093 Base-Backbone interact. energy: -0.280 local terms energy: -198.314962 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -56.535 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: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -315.716620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.716620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.716620 (E_RNA) where: Base-Base interactions energy: -171.056 where: short stacking energy: -92.788 Base-Backbone interact. energy: -0.874 local terms energy: -143.786866 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -323.117081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.117081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.117081 (E_RNA) where: Base-Base interactions energy: -176.327 where: short stacking energy: -109.157 Base-Backbone interact. energy: -1.810 local terms energy: -144.979800 where: bonds (distance) C4'-P energy: -31.474 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -261.443837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.443837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.443837 (E_RNA) where: Base-Base interactions energy: -135.516 where: short stacking energy: -84.214 Base-Backbone interact. energy: -1.055 local terms energy: -124.872912 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -9.146 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: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -803.857048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.857048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.857048 (E_RNA) where: Base-Base interactions energy: -557.134 where: short stacking energy: -232.180 Base-Backbone interact. energy: -1.452 local terms energy: -245.271063 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -53.201 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -65.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -760.004061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.004061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.004061 (E_RNA) where: Base-Base interactions energy: -519.929 where: short stacking energy: -240.000 Base-Backbone interact. energy: -1.630 local terms energy: -238.445750 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -66.845 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: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -772.765668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.765668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.765668 (E_RNA) where: Base-Base interactions energy: -552.508 where: short stacking energy: -226.694 Base-Backbone interact. energy: -0.203 local terms energy: -220.055329 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -59.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -734.417156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.417156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.417156 (E_RNA) where: Base-Base interactions energy: -488.107 where: short stacking energy: -227.508 Base-Backbone interact. energy: -0.500 local terms energy: -245.810087 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -76.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -672.714680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.714680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.714680 (E_RNA) where: Base-Base interactions energy: -460.559 where: short stacking energy: -222.310 Base-Backbone interact. energy: 0.194 local terms energy: -212.348915 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -60.659 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -694.186406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.186406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.186406 (E_RNA) where: Base-Base interactions energy: -472.399 where: short stacking energy: -211.533 Base-Backbone interact. energy: -0.506 local terms energy: -221.280957 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -65.242 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: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -535.355209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.355209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.355209 (E_RNA) where: Base-Base interactions energy: -339.052 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.048 local terms energy: -196.254931 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -349.447897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.447897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.447897 (E_RNA) where: Base-Base interactions energy: -180.273 where: short stacking energy: -122.054 Base-Backbone interact. energy: 0.562 local terms energy: -169.736900 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -23.140 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: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -307.235978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.235978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.235978 (E_RNA) where: Base-Base interactions energy: -168.562 where: short stacking energy: -78.797 Base-Backbone interact. energy: -0.701 local terms energy: -137.972904 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: 3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -229.832789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.832789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.832789 (E_RNA) where: Base-Base interactions energy: -105.837 where: short stacking energy: -69.820 Base-Backbone interact. energy: -1.237 local terms energy: -122.759517 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: 4.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -810.056787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.056787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.056787 (E_RNA) where: Base-Base interactions energy: -571.113 where: short stacking energy: -243.563 Base-Backbone interact. energy: -1.183 local terms energy: -237.760870 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -65.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -789.255080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.255080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.255080 (E_RNA) where: Base-Base interactions energy: -555.611 where: short stacking energy: -224.354 Base-Backbone interact. energy: 0.939 local terms energy: -234.582669 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -65.928 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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -762.601639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.601639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.601639 (E_RNA) where: Base-Base interactions energy: -529.215 where: short stacking energy: -236.984 Base-Backbone interact. energy: -0.346 local terms energy: -233.040108 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -66.033 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: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -735.668415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.668415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.668415 (E_RNA) where: Base-Base interactions energy: -504.137 where: short stacking energy: -232.418 Base-Backbone interact. energy: 0.466 local terms energy: -231.998339 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -71.211 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: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -675.587615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.587615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.587615 (E_RNA) where: Base-Base interactions energy: -465.676 where: short stacking energy: -201.699 Base-Backbone interact. energy: -1.360 local terms energy: -208.551912 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -670.054730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.054730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.054730 (E_RNA) where: Base-Base interactions energy: -456.665 where: short stacking energy: -196.225 Base-Backbone interact. energy: -0.191 local terms energy: -213.199223 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -53.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -542.551319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.551319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.551319 (E_RNA) where: Base-Base interactions energy: -339.517 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.081 local terms energy: -202.953697 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -53.593 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: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -365.142883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.142883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.142883 (E_RNA) where: Base-Base interactions energy: -206.616 where: short stacking energy: -119.070 Base-Backbone interact. energy: -0.227 local terms energy: -158.299807 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -22.834 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: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -328.765481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.765481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.765481 (E_RNA) where: Base-Base interactions energy: -170.736 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.784 local terms energy: -157.245384 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -12.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -287.816006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.816006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.816006 (E_RNA) where: Base-Base interactions energy: -157.090 where: short stacking energy: -94.089 Base-Backbone interact. energy: -0.651 local terms energy: -130.074370 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -10.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -811.269579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.269579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.269579 (E_RNA) where: Base-Base interactions energy: -577.592 where: short stacking energy: -251.541 Base-Backbone interact. energy: 0.259 local terms energy: -233.936240 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -66.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -794.475791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.475791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.475791 (E_RNA) where: Base-Base interactions energy: -546.051 where: short stacking energy: -243.616 Base-Backbone interact. energy: -0.358 local terms energy: -248.066657 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -71.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -754.037082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.037082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.037082 (E_RNA) where: Base-Base interactions energy: -511.268 where: short stacking energy: -239.960 Base-Backbone interact. energy: -0.517 local terms energy: -242.251760 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -68.004 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: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -728.787046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.787046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.787046 (E_RNA) where: Base-Base interactions energy: -485.467 where: short stacking energy: -233.696 Base-Backbone interact. energy: -0.479 local terms energy: -242.840933 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -71.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -694.726680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.726680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.726680 (E_RNA) where: Base-Base interactions energy: -475.692 where: short stacking energy: -202.755 Base-Backbone interact. energy: -1.460 local terms energy: -217.573996 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -668.284864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.284864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.284864 (E_RNA) where: Base-Base interactions energy: -456.766 where: short stacking energy: -209.822 Base-Backbone interact. energy: -0.721 local terms energy: -210.797836 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -56.185 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: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -561.399818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.399818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.399818 (E_RNA) where: Base-Base interactions energy: -374.661 where: short stacking energy: -171.816 Base-Backbone interact. energy: -0.736 local terms energy: -186.002527 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -376.744531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.744531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.744531 (E_RNA) where: Base-Base interactions energy: -227.527 where: short stacking energy: -128.166 Base-Backbone interact. energy: -0.935 local terms energy: -148.282848 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -332.153874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.153874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.153874 (E_RNA) where: Base-Base interactions energy: -178.392 where: short stacking energy: -104.987 Base-Backbone interact. energy: -0.578 local terms energy: -153.184223 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -17.620 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: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -310.885371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.885371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.885371 (E_RNA) where: Base-Base interactions energy: -167.888 where: short stacking energy: -89.847 Base-Backbone interact. energy: -0.862 local terms energy: -142.135508 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -804.643192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.643192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.643192 (E_RNA) where: Base-Base interactions energy: -571.497 where: short stacking energy: -248.797 Base-Backbone interact. energy: -2.063 local terms energy: -231.083662 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -62.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -808.113836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.113836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.113836 (E_RNA) where: Base-Base interactions energy: -556.690 where: short stacking energy: -227.165 Base-Backbone interact. energy: -0.911 local terms energy: -250.512466 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -73.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -751.822781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.822781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.822781 (E_RNA) where: Base-Base interactions energy: -508.205 where: short stacking energy: -231.012 Base-Backbone interact. energy: -0.245 local terms energy: -243.372563 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -32.122 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: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -719.084216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.084216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.084216 (E_RNA) where: Base-Base interactions energy: -489.293 where: short stacking energy: -218.015 Base-Backbone interact. energy: -0.014 local terms energy: -229.776604 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -39.140 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: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -672.780919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.780919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.780919 (E_RNA) where: Base-Base interactions energy: -471.435 where: short stacking energy: -211.874 Base-Backbone interact. energy: -0.270 local terms energy: -201.075673 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -61.450 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: 309 Temperature: 1.150000 Total energy: -655.165596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.165596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.165596 (E_RNA) where: Base-Base interactions energy: -447.002 where: short stacking energy: -204.296 Base-Backbone interact. energy: -1.168 local terms energy: -206.996194 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -28.498 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: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -525.330306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.330306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.330306 (E_RNA) where: Base-Base interactions energy: -326.128 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.725 local terms energy: -198.477170 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -42.203 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: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -361.084982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.084982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.084982 (E_RNA) where: Base-Base interactions energy: -219.323 where: short stacking energy: -95.361 Base-Backbone interact. energy: -1.589 local terms energy: -140.173290 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -362.983367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.983367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.983367 (E_RNA) where: Base-Base interactions energy: -205.035 where: short stacking energy: -102.096 Base-Backbone interact. energy: -0.585 local terms energy: -157.363513 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -11.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -316.746466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.746466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.746466 (E_RNA) where: Base-Base interactions energy: -168.063 where: short stacking energy: -79.953 Base-Backbone interact. energy: 1.931 local terms energy: -150.614525 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -818.920921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.920921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.920921 (E_RNA) where: Base-Base interactions energy: -571.335 where: short stacking energy: -240.869 Base-Backbone interact. energy: 0.328 local terms energy: -247.914500 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -804.865086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.865086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.865086 (E_RNA) where: Base-Base interactions energy: -562.867 where: short stacking energy: -245.716 Base-Backbone interact. energy: -0.900 local terms energy: -241.098194 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -737.959055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.959055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.959055 (E_RNA) where: Base-Base interactions energy: -498.234 where: short stacking energy: -227.361 Base-Backbone interact. energy: -0.201 local terms energy: -239.524040 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -34.757 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: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -709.045094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.045094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.045094 (E_RNA) where: Base-Base interactions energy: -489.405 where: short stacking energy: -234.657 Base-Backbone interact. energy: -0.877 local terms energy: -218.762473 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -62.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -650.116858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.116858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.116858 (E_RNA) where: Base-Base interactions energy: -444.133 where: short stacking energy: -183.185 Base-Backbone interact. energy: 2.067 local terms energy: -208.050670 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -51.925 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: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -660.099177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.099177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.099177 (E_RNA) where: Base-Base interactions energy: -448.253 where: short stacking energy: -206.308 Base-Backbone interact. energy: 0.049 local terms energy: -211.895537 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -55.415 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: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -483.994494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.994494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.994494 (E_RNA) where: Base-Base interactions energy: -298.073 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.486 local terms energy: -185.435470 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -36.727 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: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -361.531126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.531126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.531126 (E_RNA) where: Base-Base interactions energy: -198.385 where: short stacking energy: -106.317 Base-Backbone interact. energy: -2.230 local terms energy: -160.916174 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -366.235801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.235801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.235801 (E_RNA) where: Base-Base interactions energy: -209.736 where: short stacking energy: -120.458 Base-Backbone interact. energy: 0.362 local terms energy: -156.861478 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -51.351 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -361.268342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.268342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.268342 (E_RNA) where: Base-Base interactions energy: -238.114 where: short stacking energy: -113.238 Base-Backbone interact. energy: -0.508 local terms energy: -122.646010 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -11.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -815.383769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.383769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.383769 (E_RNA) where: Base-Base interactions energy: -572.563 where: short stacking energy: -241.272 Base-Backbone interact. energy: 0.651 local terms energy: -243.471021 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -71.511 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: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -792.227152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.227152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.227152 (E_RNA) where: Base-Base interactions energy: -557.706 where: short stacking energy: -232.630 Base-Backbone interact. energy: -0.075 local terms energy: -234.446782 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -32.345 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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -754.179722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.179722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.179722 (E_RNA) where: Base-Base interactions energy: -517.579 where: short stacking energy: -241.366 Base-Backbone interact. energy: -0.039 local terms energy: -236.561645 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -73.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -669.171948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.171948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.171948 (E_RNA) where: Base-Base interactions energy: -468.636 where: short stacking energy: -212.444 Base-Backbone interact. energy: -0.218 local terms energy: -200.317447 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -60.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -712.501747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.501747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.501747 (E_RNA) where: Base-Base interactions energy: -491.876 where: short stacking energy: -224.746 Base-Backbone interact. energy: -1.778 local terms energy: -218.848344 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -61.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -689.761260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.761260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.761260 (E_RNA) where: Base-Base interactions energy: -477.969 where: short stacking energy: -221.655 Base-Backbone interact. energy: -0.185 local terms energy: -211.607948 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -60.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -525.478346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.478346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.478346 (E_RNA) where: Base-Base interactions energy: -330.804 where: short stacking energy: -163.913 Base-Backbone interact. energy: -1.384 local terms energy: -193.290579 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -44.544 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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -383.746220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.746220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.746220 (E_RNA) where: Base-Base interactions energy: -228.100 where: short stacking energy: -106.739 Base-Backbone interact. energy: 0.220 local terms energy: -155.865976 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -361.723515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.723515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.723515 (E_RNA) where: Base-Base interactions energy: -222.711 where: short stacking energy: -120.400 Base-Backbone interact. energy: 0.737 local terms energy: -139.749452 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -346.342675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.342675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.342675 (E_RNA) where: Base-Base interactions energy: -202.384 where: short stacking energy: -96.498 Base-Backbone interact. energy: -1.358 local terms energy: -142.601377 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -9.324 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: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -831.838177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.838177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.838177 (E_RNA) where: Base-Base interactions energy: -577.070 where: short stacking energy: -245.166 Base-Backbone interact. energy: -0.913 local terms energy: -253.854504 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -42.440 tors. eta vs tors. theta energy: -73.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -776.055564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.055564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.055564 (E_RNA) where: Base-Base interactions energy: -548.071 where: short stacking energy: -221.870 Base-Backbone interact. energy: -0.767 local terms energy: -227.217801 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -63.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -755.840509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.840509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.840509 (E_RNA) where: Base-Base interactions energy: -522.140 where: short stacking energy: -232.677 Base-Backbone interact. energy: -0.704 local terms energy: -232.996574 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -74.773 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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -683.713621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.713621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.713621 (E_RNA) where: Base-Base interactions energy: -460.889 where: short stacking energy: -213.784 Base-Backbone interact. energy: 0.311 local terms energy: -223.135247 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -58.212 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: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -694.050986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.050986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.050986 (E_RNA) where: Base-Base interactions energy: -455.941 where: short stacking energy: -210.305 Base-Backbone interact. energy: -0.530 local terms energy: -237.579833 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -59.995 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: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -668.511686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.511686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.511686 (E_RNA) where: Base-Base interactions energy: -452.642 where: short stacking energy: -198.683 Base-Backbone interact. energy: 0.407 local terms energy: -216.275934 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -54.087 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: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -542.147581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.147581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.147581 (E_RNA) where: Base-Base interactions energy: -360.419 where: short stacking energy: -182.464 Base-Backbone interact. energy: -1.026 local terms energy: -180.702933 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -412.261352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.261352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.261352 (E_RNA) where: Base-Base interactions energy: -247.254 where: short stacking energy: -123.053 Base-Backbone interact. energy: 1.365 local terms energy: -166.372188 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -44.600 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -369.680114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.680114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.680114 (E_RNA) where: Base-Base interactions energy: -212.282 where: short stacking energy: -115.958 Base-Backbone interact. energy: -0.713 local terms energy: -156.685110 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -308.669616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.669616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.669616 (E_RNA) where: Base-Base interactions energy: -156.766 where: short stacking energy: -90.062 Base-Backbone interact. energy: -0.946 local terms energy: -150.957903 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -819.486674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.486674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.486674 (E_RNA) where: Base-Base interactions energy: -570.180 where: short stacking energy: -240.781 Base-Backbone interact. energy: -0.545 local terms energy: -248.762250 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -71.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -776.229995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.229995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.229995 (E_RNA) where: Base-Base interactions energy: -528.308 where: short stacking energy: -242.822 Base-Backbone interact. energy: -1.596 local terms energy: -246.326090 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -74.532 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: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -773.266040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.266040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.266040 (E_RNA) where: Base-Base interactions energy: -554.881 where: short stacking energy: -228.841 Base-Backbone interact. energy: -0.786 local terms energy: -217.599601 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -708.226093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.226093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.226093 (E_RNA) where: Base-Base interactions energy: -482.998 where: short stacking energy: -209.523 Base-Backbone interact. energy: -1.461 local terms energy: -223.767091 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -30.441 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: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -646.335659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.335659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.335659 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -199.682 Base-Backbone interact. energy: -0.360 local terms energy: -209.287572 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -46.819 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -51.443 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: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -683.702535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.702535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.702535 (E_RNA) where: Base-Base interactions energy: -469.713 where: short stacking energy: -198.754 Base-Backbone interact. energy: -2.033 local terms energy: -211.955993 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -59.554 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: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -581.084505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.084505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.084505 (E_RNA) where: Base-Base interactions energy: -367.785 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.870 local terms energy: -212.429388 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -375.616701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.616701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.616701 (E_RNA) where: Base-Base interactions energy: -225.182 where: short stacking energy: -118.080 Base-Backbone interact. energy: -0.291 local terms energy: -150.143022 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -396.336530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.336530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.336530 (E_RNA) where: Base-Base interactions energy: -245.741 where: short stacking energy: -119.095 Base-Backbone interact. energy: 0.162 local terms energy: -150.757217 where: bonds (distance) C4'-P energy: -33.991 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -311.997484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.997484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.997484 (E_RNA) where: Base-Base interactions energy: -176.878 where: short stacking energy: -93.294 Base-Backbone interact. energy: -0.014 local terms energy: -135.105187 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -10.103 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: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -809.395415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.395415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.395415 (E_RNA) where: Base-Base interactions energy: -569.083 where: short stacking energy: -238.204 Base-Backbone interact. energy: -0.687 local terms energy: -239.625447 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -67.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -788.107016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.107016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.107016 (E_RNA) where: Base-Base interactions energy: -547.130 where: short stacking energy: -256.707 Base-Backbone interact. energy: 0.211 local terms energy: -241.187506 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -71.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -755.723454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.723454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.723454 (E_RNA) where: Base-Base interactions energy: -539.589 where: short stacking energy: -225.761 Base-Backbone interact. energy: -2.815 local terms energy: -213.320399 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -54.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -712.067249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.067249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.067249 (E_RNA) where: Base-Base interactions energy: -472.555 where: short stacking energy: -217.038 Base-Backbone interact. energy: -0.234 local terms energy: -239.278736 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -64.012 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: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -704.265665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.265665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.265665 (E_RNA) where: Base-Base interactions energy: -479.662 where: short stacking energy: -210.154 Base-Backbone interact. energy: -0.139 local terms energy: -224.464515 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -58.682 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: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -640.283353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.283353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.283353 (E_RNA) where: Base-Base interactions energy: -442.195 where: short stacking energy: -185.621 Base-Backbone interact. energy: 0.075 local terms energy: -198.163879 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -45.970 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: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -601.090091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.090091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.090091 (E_RNA) where: Base-Base interactions energy: -412.150 where: short stacking energy: -181.240 Base-Backbone interact. energy: 0.219 local terms energy: -189.158555 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -47.200 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: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -409.347889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.347889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.347889 (E_RNA) where: Base-Base interactions energy: -240.457 where: short stacking energy: -124.306 Base-Backbone interact. energy: -0.604 local terms energy: -168.286798 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -344.599281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.599281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.599281 (E_RNA) where: Base-Base interactions energy: -201.598 where: short stacking energy: -120.023 Base-Backbone interact. energy: 0.962 local terms energy: -143.962713 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -24.832 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: 314 Temperature: 1.350000 Total energy: -339.248373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.248373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.248373 (E_RNA) where: Base-Base interactions energy: -196.392 where: short stacking energy: -98.329 Base-Backbone interact. energy: 0.635 local terms energy: -143.491565 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -8.253 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: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -820.257305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.257305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.257305 (E_RNA) where: Base-Base interactions energy: -579.003 where: short stacking energy: -240.678 Base-Backbone interact. energy: -1.033 local terms energy: -240.221408 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -67.302 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: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -818.883522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.883522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.883522 (E_RNA) where: Base-Base interactions energy: -579.428 where: short stacking energy: -231.328 Base-Backbone interact. energy: -0.367 local terms energy: -239.088440 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -56.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -754.769887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.769887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.769887 (E_RNA) where: Base-Base interactions energy: -526.281 where: short stacking energy: -238.835 Base-Backbone interact. energy: -0.208 local terms energy: -228.281155 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -63.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -715.916680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.916680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.916680 (E_RNA) where: Base-Base interactions energy: -484.736 where: short stacking energy: -227.357 Base-Backbone interact. energy: -0.749 local terms energy: -230.431840 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -69.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -699.741133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.741133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.741133 (E_RNA) where: Base-Base interactions energy: -483.851 where: short stacking energy: -214.820 Base-Backbone interact. energy: -0.668 local terms energy: -215.222361 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -61.106 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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -654.338881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.338881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.338881 (E_RNA) where: Base-Base interactions energy: -446.567 where: short stacking energy: -199.527 Base-Backbone interact. energy: -0.603 local terms energy: -207.169020 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -56.392 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -588.522446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.522446 (E_RNA) where: Base-Base interactions energy: -397.176 where: short stacking energy: -183.991 Base-Backbone interact. energy: -1.287 local terms energy: -190.059738 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.489 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: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -366.020717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.020717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.020717 (E_RNA) where: Base-Base interactions energy: -218.304 where: short stacking energy: -114.697 Base-Backbone interact. energy: 9.711 local terms energy: -157.427631 where: bonds (distance) C4'-P energy: -37.279 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -403.741628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.741628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.741628 (E_RNA) where: Base-Base interactions energy: -243.486 where: short stacking energy: -133.396 Base-Backbone interact. energy: -0.729 local terms energy: -159.526594 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -19.161 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: 315 Temperature: 1.350000 Total energy: -395.670471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.670471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.670471 (E_RNA) where: Base-Base interactions energy: -242.635 where: short stacking energy: -125.789 Base-Backbone interact. energy: 0.714 local terms energy: -153.749714 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -810.358735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.358735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.358735 (E_RNA) where: Base-Base interactions energy: -573.341 where: short stacking energy: -234.344 Base-Backbone interact. energy: -2.116 local terms energy: -234.901065 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -55.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -803.880778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.880778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.880778 (E_RNA) where: Base-Base interactions energy: -565.624 where: short stacking energy: -229.905 Base-Backbone interact. energy: 0.540 local terms energy: -238.796383 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -37.363 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: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -744.197656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.197656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.197656 (E_RNA) where: Base-Base interactions energy: -513.554 where: short stacking energy: -239.436 Base-Backbone interact. energy: -1.404 local terms energy: -229.239977 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -68.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -718.325784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.325784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.325784 (E_RNA) where: Base-Base interactions energy: -487.925 where: short stacking energy: -231.604 Base-Backbone interact. energy: 0.075 local terms energy: -230.475891 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -61.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -668.922924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.922924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.922924 (E_RNA) where: Base-Base interactions energy: -461.172 where: short stacking energy: -202.804 Base-Backbone interact. energy: 2.708 local terms energy: -210.459583 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -653.792501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.792501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.792501 (E_RNA) where: Base-Base interactions energy: -446.381 where: short stacking energy: -207.895 Base-Backbone interact. energy: -0.664 local terms energy: -206.746657 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -563.702359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.702359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.702359 (E_RNA) where: Base-Base interactions energy: -380.140 where: short stacking energy: -180.918 Base-Backbone interact. energy: -1.868 local terms energy: -181.694242 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -360.099220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.099220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.099220 (E_RNA) where: Base-Base interactions energy: -206.160 where: short stacking energy: -109.635 Base-Backbone interact. energy: 0.632 local terms energy: -154.571184 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -384.748498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.748498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.748498 (E_RNA) where: Base-Base interactions energy: -240.846 where: short stacking energy: -120.331 Base-Backbone interact. energy: 1.147 local terms energy: -145.049206 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -12.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -352.618414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.618414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.618414 (E_RNA) where: Base-Base interactions energy: -202.497 where: short stacking energy: -87.384 Base-Backbone interact. energy: 1.383 local terms energy: -151.504143 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -6.557 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: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -821.178778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.178778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.178778 (E_RNA) where: Base-Base interactions energy: -593.355 where: short stacking energy: -232.560 Base-Backbone interact. energy: -0.097 local terms energy: -227.727323 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -35.159 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: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -804.523624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.523624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.523624 (E_RNA) where: Base-Base interactions energy: -580.135 where: short stacking energy: -244.322 Base-Backbone interact. energy: 2.473 local terms energy: -226.862193 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -31.303 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: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -781.182766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.182766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.182766 (E_RNA) where: Base-Base interactions energy: -533.411 where: short stacking energy: -243.266 Base-Backbone interact. energy: -0.434 local terms energy: -247.337169 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -77.808 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: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -725.603509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.603509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.603509 (E_RNA) where: Base-Base interactions energy: -499.938 where: short stacking energy: -238.212 Base-Backbone interact. energy: -0.361 local terms energy: -225.304322 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -70.063 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: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -678.240618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.240618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.240618 (E_RNA) where: Base-Base interactions energy: -467.530 where: short stacking energy: -191.177 Base-Backbone interact. energy: -0.673 local terms energy: -210.037498 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -659.264647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.264647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.264647 (E_RNA) where: Base-Base interactions energy: -446.776 where: short stacking energy: -196.053 Base-Backbone interact. energy: -1.593 local terms energy: -210.895951 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -51.116 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: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -585.824486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.824486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.824486 (E_RNA) where: Base-Base interactions energy: -401.676 where: short stacking energy: -186.306 Base-Backbone interact. energy: -0.611 local terms energy: -183.537679 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -40.604 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -54.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -399.893563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.893563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.893563 (E_RNA) where: Base-Base interactions energy: -244.405 where: short stacking energy: -124.516 Base-Backbone interact. energy: -1.019 local terms energy: -154.470031 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -353.130292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.130292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.130292 (E_RNA) where: Base-Base interactions energy: -194.552 where: short stacking energy: -91.421 Base-Backbone interact. energy: -0.881 local terms energy: -157.697500 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -370.918678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.918678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.918678 (E_RNA) where: Base-Base interactions energy: -223.931 where: short stacking energy: -120.413 Base-Backbone interact. energy: -2.047 local terms energy: -144.940680 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -17.058 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: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -804.710790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.710790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.710790 (E_RNA) where: Base-Base interactions energy: -574.912 where: short stacking energy: -222.438 Base-Backbone interact. energy: -1.141 local terms energy: -228.657300 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -57.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -798.166128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.166128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.166128 (E_RNA) where: Base-Base interactions energy: -559.731 where: short stacking energy: -233.612 Base-Backbone interact. energy: -0.348 local terms energy: -238.087721 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -36.126 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: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -748.614654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.614654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.614654 (E_RNA) where: Base-Base interactions energy: -502.781 where: short stacking energy: -240.404 Base-Backbone interact. energy: -0.830 local terms energy: -245.003404 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -74.440 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: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -728.764324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.764324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.764324 (E_RNA) where: Base-Base interactions energy: -497.560 where: short stacking energy: -237.340 Base-Backbone interact. energy: -0.275 local terms energy: -230.929883 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -37.651 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: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -689.703730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.703730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.703730 (E_RNA) where: Base-Base interactions energy: -482.849 where: short stacking energy: -205.168 Base-Backbone interact. energy: -0.899 local terms energy: -205.955379 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -55.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -692.295827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.295827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.295827 (E_RNA) where: Base-Base interactions energy: -491.329 where: short stacking energy: -197.087 Base-Backbone interact. energy: 0.061 local terms energy: -201.027721 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -56.148 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: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -565.286084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.286084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.286084 (E_RNA) where: Base-Base interactions energy: -374.057 where: short stacking energy: -185.686 Base-Backbone interact. energy: -0.257 local terms energy: -190.972091 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -431.028765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.028765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.028765 (E_RNA) where: Base-Base interactions energy: -267.965 where: short stacking energy: -128.177 Base-Backbone interact. energy: 0.322 local terms energy: -163.386056 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -326.125886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.125886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.125886 (E_RNA) where: Base-Base interactions energy: -207.802 where: short stacking energy: -108.080 Base-Backbone interact. energy: 0.036 local terms energy: -118.360073 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -331.967316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.967316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.967316 (E_RNA) where: Base-Base interactions energy: -187.834 where: short stacking energy: -80.235 Base-Backbone interact. energy: -1.120 local terms energy: -143.013454 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -806.704128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.704128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.704128 (E_RNA) where: Base-Base interactions energy: -579.209 where: short stacking energy: -241.375 Base-Backbone interact. energy: -0.745 local terms energy: -226.750657 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -58.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -805.392931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.392931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.392931 (E_RNA) where: Base-Base interactions energy: -565.691 where: short stacking energy: -223.410 Base-Backbone interact. energy: -1.023 local terms energy: -238.678998 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -66.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -776.496653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.496653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.496653 (E_RNA) where: Base-Base interactions energy: -520.484 where: short stacking energy: -238.279 Base-Backbone interact. energy: -0.342 local terms energy: -255.671106 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -72.977 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -738.847265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.847265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.847265 (E_RNA) where: Base-Base interactions energy: -500.192 where: short stacking energy: -232.679 Base-Backbone interact. energy: -0.807 local terms energy: -237.847680 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -71.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -697.690418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.690418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.690418 (E_RNA) where: Base-Base interactions energy: -469.721 where: short stacking energy: -226.717 Base-Backbone interact. energy: -1.086 local terms energy: -226.883262 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -61.992 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: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -580.160807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.160807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.160807 (E_RNA) where: Base-Base interactions energy: -380.020 where: short stacking energy: -176.007 Base-Backbone interact. energy: -0.630 local terms energy: -199.511241 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.981 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: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -644.403531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.403531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.403531 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -173.851 Base-Backbone interact. energy: -0.833 local terms energy: -209.242797 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -28.057 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: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -429.535572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.535572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.535572 (E_RNA) where: Base-Base interactions energy: -261.125 where: short stacking energy: -136.269 Base-Backbone interact. energy: -1.151 local terms energy: -167.259598 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -21.547 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: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -377.247630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.247630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.247630 (E_RNA) where: Base-Base interactions energy: -232.624 where: short stacking energy: -118.564 Base-Backbone interact. energy: -0.236 local terms energy: -144.387294 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -340.013470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.013470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.013470 (E_RNA) where: Base-Base interactions energy: -185.435 where: short stacking energy: -95.919 Base-Backbone interact. energy: -0.624 local terms energy: -153.954262 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -8.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -820.536203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.536203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.536203 (E_RNA) where: Base-Base interactions energy: -586.940 where: short stacking energy: -242.778 Base-Backbone interact. energy: -0.503 local terms energy: -233.093272 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -61.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -809.260083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.260083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.260083 (E_RNA) where: Base-Base interactions energy: -579.256 where: short stacking energy: -245.663 Base-Backbone interact. energy: -1.201 local terms energy: -228.802669 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -66.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -764.102920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.102920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.102920 (E_RNA) where: Base-Base interactions energy: -529.489 where: short stacking energy: -244.072 Base-Backbone interact. energy: -0.167 local terms energy: -234.447565 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -75.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -720.268336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.268336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.268336 (E_RNA) where: Base-Base interactions energy: -489.715 where: short stacking energy: -215.894 Base-Backbone interact. energy: -0.897 local terms energy: -229.656644 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -60.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -657.683025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.683025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.683025 (E_RNA) where: Base-Base interactions energy: -447.524 where: short stacking energy: -197.629 Base-Backbone interact. energy: 0.991 local terms energy: -211.150226 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -52.656 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: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -549.348304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.348304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.348304 (E_RNA) where: Base-Base interactions energy: -335.752 where: short stacking energy: -176.202 Base-Backbone interact. energy: -0.833 local terms energy: -212.763776 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -50.148 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -634.840521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.840521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.840521 (E_RNA) where: Base-Base interactions energy: -438.186 where: short stacking energy: -194.739 Base-Backbone interact. energy: -0.267 local terms energy: -196.387463 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -54.678 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: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -378.291336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.291336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.291336 (E_RNA) where: Base-Base interactions energy: -228.238 where: short stacking energy: -116.572 Base-Backbone interact. energy: -1.575 local terms energy: -148.478830 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -436.278895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.278895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.278895 (E_RNA) where: Base-Base interactions energy: -273.765 where: short stacking energy: -127.298 Base-Backbone interact. energy: 0.133 local terms energy: -162.646845 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -336.359977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.359977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.359977 (E_RNA) where: Base-Base interactions energy: -182.176 where: short stacking energy: -96.607 Base-Backbone interact. energy: -0.384 local terms energy: -153.799775 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -821.700016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.700016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.700016 (E_RNA) where: Base-Base interactions energy: -575.636 where: short stacking energy: -243.449 Base-Backbone interact. energy: -1.321 local terms energy: -244.742493 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -65.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -796.168514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.168514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.168514 (E_RNA) where: Base-Base interactions energy: -557.558 where: short stacking energy: -235.658 Base-Backbone interact. energy: -0.288 local terms energy: -238.322990 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -69.526 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: 321 Temperature: 1.000000 Total energy: -763.134089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.134089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.134089 (E_RNA) where: Base-Base interactions energy: -512.373 where: short stacking energy: -237.343 Base-Backbone interact. energy: -0.420 local terms energy: -250.341046 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -75.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -758.810858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.810858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.810858 (E_RNA) where: Base-Base interactions energy: -533.264 where: short stacking energy: -234.143 Base-Backbone interact. energy: -2.067 local terms energy: -223.480527 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -70.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -671.451518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.451518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.451518 (E_RNA) where: Base-Base interactions energy: -461.982 where: short stacking energy: -212.105 Base-Backbone interact. energy: 0.697 local terms energy: -210.165967 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -59.409 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: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -670.731303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.731303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.731303 (E_RNA) where: Base-Base interactions energy: -464.634 where: short stacking energy: -192.594 Base-Backbone interact. energy: -0.834 local terms energy: -205.263431 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -52.573 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: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -576.643970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.643970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.643970 (E_RNA) where: Base-Base interactions energy: -369.045 where: short stacking energy: -180.893 Base-Backbone interact. energy: -1.050 local terms energy: -206.549617 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -407.872665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.872665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.872665 (E_RNA) where: Base-Base interactions energy: -239.631 where: short stacking energy: -134.342 Base-Backbone interact. energy: -0.320 local terms energy: -167.921652 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -20.454 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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -405.089925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.089925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.089925 (E_RNA) where: Base-Base interactions energy: -256.033 where: short stacking energy: -120.991 Base-Backbone interact. energy: 2.772 local terms energy: -151.829023 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -310.719898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.719898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.719898 (E_RNA) where: Base-Base interactions energy: -171.596 where: short stacking energy: -83.094 Base-Backbone interact. energy: -0.217 local terms energy: -138.906475 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -808.421519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.421519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.421519 (E_RNA) where: Base-Base interactions energy: -569.400 where: short stacking energy: -236.239 Base-Backbone interact. energy: -0.514 local terms energy: -238.507217 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -59.331 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: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -806.008834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.008834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.008834 (E_RNA) where: Base-Base interactions energy: -556.447 where: short stacking energy: -239.184 Base-Backbone interact. energy: -0.278 local terms energy: -249.284044 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -33.418 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: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -763.230244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.230244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.230244 (E_RNA) where: Base-Base interactions energy: -524.922 where: short stacking energy: -241.152 Base-Backbone interact. energy: -0.566 local terms energy: -237.742717 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -31.652 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: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -756.093921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.093921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.093921 (E_RNA) where: Base-Base interactions energy: -530.828 where: short stacking energy: -215.470 Base-Backbone interact. energy: -1.436 local terms energy: -223.829256 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -62.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -665.357989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.357989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.357989 (E_RNA) where: Base-Base interactions energy: -459.609 where: short stacking energy: -197.369 Base-Backbone interact. energy: -0.196 local terms energy: -205.553663 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -53.595 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: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -643.773486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.773486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.773486 (E_RNA) where: Base-Base interactions energy: -449.657 where: short stacking energy: -186.266 Base-Backbone interact. energy: -2.195 local terms energy: -191.921255 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -620.568672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.568672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.568672 (E_RNA) where: Base-Base interactions energy: -413.232 where: short stacking energy: -192.966 Base-Backbone interact. energy: 1.315 local terms energy: -208.651041 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -419.501755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.501755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.501755 (E_RNA) where: Base-Base interactions energy: -243.939 where: short stacking energy: -111.846 Base-Backbone interact. energy: 2.817 local terms energy: -178.380196 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -354.369588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.369588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.369588 (E_RNA) where: Base-Base interactions energy: -206.453 where: short stacking energy: -120.941 Base-Backbone interact. energy: -0.212 local terms energy: -147.705460 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -17.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -326.330268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.330268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.330268 (E_RNA) where: Base-Base interactions energy: -184.869 where: short stacking energy: -100.146 Base-Backbone interact. energy: 0.385 local terms energy: -141.846758 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -13.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -809.676397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.676397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.676397 (E_RNA) where: Base-Base interactions energy: -565.367 where: short stacking energy: -246.733 Base-Backbone interact. energy: -1.070 local terms energy: -243.240135 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -39.885 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: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -774.004613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.004613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.004613 (E_RNA) where: Base-Base interactions energy: -531.507 where: short stacking energy: -242.982 Base-Backbone interact. energy: -0.227 local terms energy: -242.270400 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -49.029 flat angles P-C4'-P energy: -34.349 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: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -791.044666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.044666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.044666 (E_RNA) where: Base-Base interactions energy: -553.442 where: short stacking energy: -245.969 Base-Backbone interact. energy: -0.650 local terms energy: -236.952689 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -76.712 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: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -737.411752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.411752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.411752 (E_RNA) where: Base-Base interactions energy: -507.897 where: short stacking energy: -221.942 Base-Backbone interact. energy: -2.259 local terms energy: -227.256216 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -64.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -665.931848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.931848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.931848 (E_RNA) where: Base-Base interactions energy: -453.558 where: short stacking energy: -206.461 Base-Backbone interact. energy: -0.078 local terms energy: -212.296696 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -59.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -657.994434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.994434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.994434 (E_RNA) where: Base-Base interactions energy: -457.133 where: short stacking energy: -211.664 Base-Backbone interact. energy: -2.718 local terms energy: -198.142863 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -53.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -642.747098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.747098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.747098 (E_RNA) where: Base-Base interactions energy: -439.716 where: short stacking energy: -201.917 Base-Backbone interact. energy: 0.514 local terms energy: -203.545181 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -49.460 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -435.197632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.197632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.197632 (E_RNA) where: Base-Base interactions energy: -263.856 where: short stacking energy: -141.991 Base-Backbone interact. energy: -1.403 local terms energy: -169.938532 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -361.869384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.869384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.869384 (E_RNA) where: Base-Base interactions energy: -213.465 where: short stacking energy: -103.563 Base-Backbone interact. energy: -1.273 local terms energy: -147.131963 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -343.019889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.019889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.019889 (E_RNA) where: Base-Base interactions energy: -216.060 where: short stacking energy: -117.089 Base-Backbone interact. energy: -1.136 local terms energy: -125.824023 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -19.030 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: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -810.663916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.663916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.663916 (E_RNA) where: Base-Base interactions energy: -562.285 where: short stacking energy: -241.321 Base-Backbone interact. energy: -1.496 local terms energy: -246.882958 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -65.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -770.635134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.635134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.635134 (E_RNA) where: Base-Base interactions energy: -516.077 where: short stacking energy: -236.474 Base-Backbone interact. energy: -0.400 local terms energy: -254.158363 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -70.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -786.939859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.939859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.939859 (E_RNA) where: Base-Base interactions energy: -540.659 where: short stacking energy: -235.283 Base-Backbone interact. energy: -0.923 local terms energy: -245.357464 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -70.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -697.151536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.151536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.151536 (E_RNA) where: Base-Base interactions energy: -475.877 where: short stacking energy: -216.219 Base-Backbone interact. energy: -1.105 local terms energy: -220.169081 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -58.603 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: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -726.939467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.939467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.939467 (E_RNA) where: Base-Base interactions energy: -494.988 where: short stacking energy: -231.146 Base-Backbone interact. energy: -0.604 local terms energy: -231.347531 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -37.748 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: 324 Temperature: 1.150000 Total energy: -669.458336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.458336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.458336 (E_RNA) where: Base-Base interactions energy: -451.563 where: short stacking energy: -202.630 Base-Backbone interact. energy: -0.580 local terms energy: -217.314879 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -57.982 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: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -658.063383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.063383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.063383 (E_RNA) where: Base-Base interactions energy: -453.877 where: short stacking energy: -200.654 Base-Backbone interact. energy: -0.271 local terms energy: -203.915554 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -56.371 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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -416.128916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.128916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.128916 (E_RNA) where: Base-Base interactions energy: -245.024 where: short stacking energy: -127.339 Base-Backbone interact. energy: -0.576 local terms energy: -170.529614 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -26.963 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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -348.527780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.527780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.527780 (E_RNA) where: Base-Base interactions energy: -178.555 where: short stacking energy: -109.657 Base-Backbone interact. energy: -1.217 local terms energy: -168.755711 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -353.295317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.295317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.295317 (E_RNA) where: Base-Base interactions energy: -224.842 where: short stacking energy: -112.150 Base-Backbone interact. energy: -1.524 local terms energy: -126.929512 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -807.049751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.049751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.049751 (E_RNA) where: Base-Base interactions energy: -565.412 where: short stacking energy: -240.165 Base-Backbone interact. energy: 1.770 local terms energy: -243.408268 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -779.435663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.435663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.435663 (E_RNA) where: Base-Base interactions energy: -529.708 where: short stacking energy: -240.693 Base-Backbone interact. energy: -0.086 local terms energy: -249.641267 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -72.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -771.195308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.195308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.195308 (E_RNA) where: Base-Base interactions energy: -534.111 where: short stacking energy: -244.521 Base-Backbone interact. energy: 0.358 local terms energy: -237.442355 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -70.883 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: 325 Temperature: 1.050000 Total energy: -712.826700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.826700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.826700 (E_RNA) where: Base-Base interactions energy: -484.508 where: short stacking energy: -230.872 Base-Backbone interact. energy: -1.077 local terms energy: -227.241823 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -64.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -709.105747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.105747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.105747 (E_RNA) where: Base-Base interactions energy: -492.771 where: short stacking energy: -235.356 Base-Backbone interact. energy: 0.144 local terms energy: -216.478474 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -58.870 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: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -662.581460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.581460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.581460 (E_RNA) where: Base-Base interactions energy: -459.049 where: short stacking energy: -202.762 Base-Backbone interact. energy: 3.088 local terms energy: -206.621141 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -59.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -629.849700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.849700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.849700 (E_RNA) where: Base-Base interactions energy: -439.557 where: short stacking energy: -200.176 Base-Backbone interact. energy: -0.062 local terms energy: -190.231272 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -397.839623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.839623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.839623 (E_RNA) where: Base-Base interactions energy: -233.870 where: short stacking energy: -125.358 Base-Backbone interact. energy: -0.224 local terms energy: -163.746289 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -335.207065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.207065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.207065 (E_RNA) where: Base-Base interactions energy: -196.829 where: short stacking energy: -102.303 Base-Backbone interact. energy: -0.237 local terms energy: -138.140322 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -9.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -357.538555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.538555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.538555 (E_RNA) where: Base-Base interactions energy: -205.723 where: short stacking energy: -89.692 Base-Backbone interact. energy: -2.033 local terms energy: -149.782851 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -11.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -821.574814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.574814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.574814 (E_RNA) where: Base-Base interactions energy: -573.522 where: short stacking energy: -248.917 Base-Backbone interact. energy: -1.761 local terms energy: -246.291840 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -65.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -774.570558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.570558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.570558 (E_RNA) where: Base-Base interactions energy: -539.666 where: short stacking energy: -252.165 Base-Backbone interact. energy: 0.130 local terms energy: -235.034800 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -789.095294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.095294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.095294 (E_RNA) where: Base-Base interactions energy: -544.745 where: short stacking energy: -232.596 Base-Backbone interact. energy: -0.156 local terms energy: -244.193948 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -69.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -736.224707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.224707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.224707 (E_RNA) where: Base-Base interactions energy: -499.329 where: short stacking energy: -242.510 Base-Backbone interact. energy: 0.073 local terms energy: -236.968509 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -74.162 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: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -673.108697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.108697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.108697 (E_RNA) where: Base-Base interactions energy: -447.083 where: short stacking energy: -214.334 Base-Backbone interact. energy: -0.199 local terms energy: -225.826379 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -52.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -683.529319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.529319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.529319 (E_RNA) where: Base-Base interactions energy: -457.163 where: short stacking energy: -209.885 Base-Backbone interact. energy: 0.536 local terms energy: -226.902309 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -62.874 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: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -620.431096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.431096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.431096 (E_RNA) where: Base-Base interactions energy: -422.224 where: short stacking energy: -187.299 Base-Backbone interact. energy: -0.170 local terms energy: -198.037530 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -54.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -422.086897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.086897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.086897 (E_RNA) where: Base-Base interactions energy: -256.420 where: short stacking energy: -116.907 Base-Backbone interact. energy: -2.024 local terms energy: -163.643200 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -13.018 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: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -396.941679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.941679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.941679 (E_RNA) where: Base-Base interactions energy: -231.771 where: short stacking energy: -118.257 Base-Backbone interact. energy: -0.535 local terms energy: -164.636062 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -17.784 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: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -300.621266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.621266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.621266 (E_RNA) where: Base-Base interactions energy: -180.688 where: short stacking energy: -85.639 Base-Backbone interact. energy: -0.293 local terms energy: -119.639655 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -811.465648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.465648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.465648 (E_RNA) where: Base-Base interactions energy: -575.806 where: short stacking energy: -241.985 Base-Backbone interact. energy: -0.943 local terms energy: -234.717521 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -69.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -800.688894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.688894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.688894 (E_RNA) where: Base-Base interactions energy: -547.219 where: short stacking energy: -243.404 Base-Backbone interact. energy: -0.780 local terms energy: -252.690437 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -76.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -759.245933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.245933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.245933 (E_RNA) where: Base-Base interactions energy: -530.168 where: short stacking energy: -226.039 Base-Backbone interact. energy: 2.044 local terms energy: -231.122022 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -65.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -718.849085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.849085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.849085 (E_RNA) where: Base-Base interactions energy: -491.054 where: short stacking energy: -244.387 Base-Backbone interact. energy: -0.635 local terms energy: -227.160212 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -67.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -680.180897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.180897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.180897 (E_RNA) where: Base-Base interactions energy: -469.673 where: short stacking energy: -210.480 Base-Backbone interact. energy: 0.232 local terms energy: -210.740240 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -57.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -721.173929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.173929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.173929 (E_RNA) where: Base-Base interactions energy: -479.153 where: short stacking energy: -224.457 Base-Backbone interact. energy: -0.547 local terms energy: -241.473766 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -68.814 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: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -638.385319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.385319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.385319 (E_RNA) where: Base-Base interactions energy: -443.874 where: short stacking energy: -195.261 Base-Backbone interact. energy: -0.623 local terms energy: -193.888427 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -397.725250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.725250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.725250 (E_RNA) where: Base-Base interactions energy: -233.512 where: short stacking energy: -104.180 Base-Backbone interact. energy: -0.508 local terms energy: -163.705018 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -364.412119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.412119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.412119 (E_RNA) where: Base-Base interactions energy: -207.385 where: short stacking energy: -99.615 Base-Backbone interact. energy: -1.719 local terms energy: -155.307387 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -321.829427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.829427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.829427 (E_RNA) where: Base-Base interactions energy: -198.056 where: short stacking energy: -96.703 Base-Backbone interact. energy: 1.732 local terms energy: -125.505334 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -816.019879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.019879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.019879 (E_RNA) where: Base-Base interactions energy: -562.244 where: short stacking energy: -244.597 Base-Backbone interact. energy: -0.818 local terms energy: -252.957688 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -73.941 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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -798.064491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.064491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.064491 (E_RNA) where: Base-Base interactions energy: -570.306 where: short stacking energy: -236.430 Base-Backbone interact. energy: 1.203 local terms energy: -228.961714 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -65.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -751.085629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.085629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.085629 (E_RNA) where: Base-Base interactions energy: -514.572 where: short stacking energy: -245.300 Base-Backbone interact. energy: -0.214 local terms energy: -236.299975 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -71.013 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: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -735.928359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.928359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.928359 (E_RNA) where: Base-Base interactions energy: -508.409 where: short stacking energy: -222.106 Base-Backbone interact. energy: -0.146 local terms energy: -227.372867 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -65.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -711.255405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.255405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.255405 (E_RNA) where: Base-Base interactions energy: -489.951 where: short stacking energy: -216.844 Base-Backbone interact. energy: -1.208 local terms energy: -220.096100 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -65.476 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: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -686.645878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.645878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.645878 (E_RNA) where: Base-Base interactions energy: -473.314 where: short stacking energy: -223.781 Base-Backbone interact. energy: 1.316 local terms energy: -214.647548 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -62.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -640.485826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.485826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.485826 (E_RNA) where: Base-Base interactions energy: -449.481 where: short stacking energy: -201.016 Base-Backbone interact. energy: -0.336 local terms energy: -190.668547 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -449.882993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.882993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.882993 (E_RNA) where: Base-Base interactions energy: -294.291 where: short stacking energy: -128.694 Base-Backbone interact. energy: -0.699 local terms energy: -154.893161 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -19.622 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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -354.500699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.500699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.500699 (E_RNA) where: Base-Base interactions energy: -214.127 where: short stacking energy: -115.124 Base-Backbone interact. energy: 0.928 local terms energy: -141.301723 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -9.101 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: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -306.952247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.952247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.952247 (E_RNA) where: Base-Base interactions energy: -151.503 where: short stacking energy: -96.613 Base-Backbone interact. energy: 0.767 local terms energy: -156.216465 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -16.636 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: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -801.684607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.684607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.684607 (E_RNA) where: Base-Base interactions energy: -555.782 where: short stacking energy: -230.296 Base-Backbone interact. energy: -2.045 local terms energy: -243.857566 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -65.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -788.428922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.428922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.428922 (E_RNA) where: Base-Base interactions energy: -570.667 where: short stacking energy: -238.755 Base-Backbone interact. energy: -0.117 local terms energy: -217.644888 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -53.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -763.800449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.800449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.800449 (E_RNA) where: Base-Base interactions energy: -523.842 where: short stacking energy: -259.082 Base-Backbone interact. energy: -0.471 local terms energy: -239.487241 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -71.700 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: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -725.434500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.434500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.434500 (E_RNA) where: Base-Base interactions energy: -489.394 where: short stacking energy: -224.148 Base-Backbone interact. energy: -1.060 local terms energy: -234.981341 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -68.955 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: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -723.023998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.023998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.023998 (E_RNA) where: Base-Base interactions energy: -494.668 where: short stacking energy: -206.088 Base-Backbone interact. energy: -0.864 local terms energy: -227.491949 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -57.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -674.351306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.351306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.351306 (E_RNA) where: Base-Base interactions energy: -447.055 where: short stacking energy: -218.772 Base-Backbone interact. energy: -0.900 local terms energy: -226.395637 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -57.026 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: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -646.511938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.511938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.511938 (E_RNA) where: Base-Base interactions energy: -445.210 where: short stacking energy: -190.339 Base-Backbone interact. energy: -0.421 local terms energy: -200.880579 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -51.706 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: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -490.343514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.343514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.343514 (E_RNA) where: Base-Base interactions energy: -313.117 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.655 local terms energy: -176.571816 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -41.140 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: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -358.853269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.853269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.853269 (E_RNA) where: Base-Base interactions energy: -215.993 where: short stacking energy: -120.393 Base-Backbone interact. energy: 1.263 local terms energy: -144.123637 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -327.684971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.684971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.684971 (E_RNA) where: Base-Base interactions energy: -197.591 where: short stacking energy: -107.929 Base-Backbone interact. energy: -0.155 local terms energy: -129.939583 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -817.920349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.920349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.920349 (E_RNA) where: Base-Base interactions energy: -569.325 where: short stacking energy: -263.253 Base-Backbone interact. energy: -1.114 local terms energy: -247.481741 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -73.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -794.899714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.899714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.899714 (E_RNA) where: Base-Base interactions energy: -559.943 where: short stacking energy: -239.629 Base-Backbone interact. energy: -0.718 local terms energy: -234.239533 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -59.662 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -760.966241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.966241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.966241 (E_RNA) where: Base-Base interactions energy: -517.360 where: short stacking energy: -245.237 Base-Backbone interact. energy: -1.117 local terms energy: -242.488632 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -73.372 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: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -721.259112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.259112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.259112 (E_RNA) where: Base-Base interactions energy: -494.125 where: short stacking energy: -223.869 Base-Backbone interact. energy: -0.606 local terms energy: -226.528150 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -720.615105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.615105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.615105 (E_RNA) where: Base-Base interactions energy: -514.791 where: short stacking energy: -206.605 Base-Backbone interact. energy: -1.225 local terms energy: -204.598353 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -687.964339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.964339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.964339 (E_RNA) where: Base-Base interactions energy: -462.076 where: short stacking energy: -211.381 Base-Backbone interact. energy: 1.392 local terms energy: -227.279703 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -48.762 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -59.437 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: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -639.485275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.485275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.485275 (E_RNA) where: Base-Base interactions energy: -431.546 where: short stacking energy: -187.675 Base-Backbone interact. energy: -1.189 local terms energy: -206.749965 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -455.435252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.435252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.435252 (E_RNA) where: Base-Base interactions energy: -272.979 where: short stacking energy: -149.833 Base-Backbone interact. energy: -1.062 local terms energy: -181.394285 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -34.114 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: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -406.606383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.606383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.606383 (E_RNA) where: Base-Base interactions energy: -254.872 where: short stacking energy: -128.861 Base-Backbone interact. energy: 1.192 local terms energy: -152.925735 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -306.441545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.441545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.441545 (E_RNA) where: Base-Base interactions energy: -161.626 where: short stacking energy: -96.410 Base-Backbone interact. energy: -0.461 local terms energy: -144.354546 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -23.115 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: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -814.480154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.480154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.480154 (E_RNA) where: Base-Base interactions energy: -566.243 where: short stacking energy: -245.724 Base-Backbone interact. energy: -0.100 local terms energy: -248.137261 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -77.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -775.617077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.617077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.617077 (E_RNA) where: Base-Base interactions energy: -542.867 where: short stacking energy: -216.327 Base-Backbone interact. energy: -0.861 local terms energy: -231.889158 where: bonds (distance) C4'-P energy: -52.709 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -58.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -740.422609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.422609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.422609 (E_RNA) where: Base-Base interactions energy: -497.464 where: short stacking energy: -237.838 Base-Backbone interact. energy: -1.286 local terms energy: -241.672977 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -66.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -710.423262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.423262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.423262 (E_RNA) where: Base-Base interactions energy: -497.850 where: short stacking energy: -218.512 Base-Backbone interact. energy: -0.741 local terms energy: -211.832553 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -61.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -703.675699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.675699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.675699 (E_RNA) where: Base-Base interactions energy: -493.400 where: short stacking energy: -225.188 Base-Backbone interact. energy: -0.219 local terms energy: -210.056859 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -62.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -640.127386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.127386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.127386 (E_RNA) where: Base-Base interactions energy: -445.352 where: short stacking energy: -211.369 Base-Backbone interact. energy: -0.081 local terms energy: -194.694753 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -674.916997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.916997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.916997 (E_RNA) where: Base-Base interactions energy: -465.790 where: short stacking energy: -214.865 Base-Backbone interact. energy: -0.121 local terms energy: -209.006359 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -493.816593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.816593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.816593 (E_RNA) where: Base-Base interactions energy: -324.311 where: short stacking energy: -142.747 Base-Backbone interact. energy: -1.114 local terms energy: -168.392128 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -31.573 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: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -411.043930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.043930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.043930 (E_RNA) where: Base-Base interactions energy: -257.276 where: short stacking energy: -121.677 Base-Backbone interact. energy: -0.255 local terms energy: -153.512653 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -352.575909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.575909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.575909 (E_RNA) where: Base-Base interactions energy: -198.312 where: short stacking energy: -116.169 Base-Backbone interact. energy: -1.275 local terms energy: -152.989567 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -824.292836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.292836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.292836 (E_RNA) where: Base-Base interactions energy: -575.995 where: short stacking energy: -251.238 Base-Backbone interact. energy: -0.282 local terms energy: -248.016308 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -76.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -789.742678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.742678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.742678 (E_RNA) where: Base-Base interactions energy: -546.812 where: short stacking energy: -235.494 Base-Backbone interact. energy: -1.129 local terms energy: -241.801635 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -68.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -758.176147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.176147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.176147 (E_RNA) where: Base-Base interactions energy: -523.356 where: short stacking energy: -250.483 Base-Backbone interact. energy: -0.623 local terms energy: -234.197013 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -74.036 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: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -733.862907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.862907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.862907 (E_RNA) where: Base-Base interactions energy: -516.302 where: short stacking energy: -213.017 Base-Backbone interact. energy: 0.671 local terms energy: -218.231804 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -726.110562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.110562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.110562 (E_RNA) where: Base-Base interactions energy: -496.866 where: short stacking energy: -239.703 Base-Backbone interact. energy: -0.105 local terms energy: -229.140185 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -74.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -651.212634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.212634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.212634 (E_RNA) where: Base-Base interactions energy: -442.727 where: short stacking energy: -198.537 Base-Backbone interact. energy: -0.214 local terms energy: -208.271591 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -44.485 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: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -651.125448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.125448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.125448 (E_RNA) where: Base-Base interactions energy: -438.669 where: short stacking energy: -203.731 Base-Backbone interact. energy: -0.624 local terms energy: -211.832547 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -57.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -486.725167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.725167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.725167 (E_RNA) where: Base-Base interactions energy: -322.005 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.702 local terms energy: -164.018226 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -470.271056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.271056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.271056 (E_RNA) where: Base-Base interactions energy: -320.946 where: short stacking energy: -179.555 Base-Backbone interact. energy: 3.210 local terms energy: -152.534523 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -325.627561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.627561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.627561 (E_RNA) where: Base-Base interactions energy: -190.215 where: short stacking energy: -106.141 Base-Backbone interact. energy: 4.254 local terms energy: -139.667351 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -826.809911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.809911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.809911 (E_RNA) where: Base-Base interactions energy: -573.307 where: short stacking energy: -252.055 Base-Backbone interact. energy: -0.710 local terms energy: -252.791962 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -74.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -796.207401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.207401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.207401 (E_RNA) where: Base-Base interactions energy: -564.713 where: short stacking energy: -234.435 Base-Backbone interact. energy: -0.027 local terms energy: -231.467278 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -64.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -765.838820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.838820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.838820 (E_RNA) where: Base-Base interactions energy: -536.230 where: short stacking energy: -245.101 Base-Backbone interact. energy: 0.007 local terms energy: -229.616326 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -71.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -719.328562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.328562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.328562 (E_RNA) where: Base-Base interactions energy: -495.284 where: short stacking energy: -222.902 Base-Backbone interact. energy: 0.802 local terms energy: -224.846558 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -63.524 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: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -708.483013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.483013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.483013 (E_RNA) where: Base-Base interactions energy: -477.908 where: short stacking energy: -229.880 Base-Backbone interact. energy: -0.307 local terms energy: -230.268036 where: bonds (distance) C4'-P energy: -40.046 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -73.230 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: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -686.128336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.128336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.128336 (E_RNA) where: Base-Base interactions energy: -464.654 where: short stacking energy: -218.581 Base-Backbone interact. energy: 0.091 local terms energy: -221.565647 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -44.785 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -641.940403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.940403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.940403 (E_RNA) where: Base-Base interactions energy: -442.394 where: short stacking energy: -198.156 Base-Backbone interact. energy: 3.921 local terms energy: -203.467833 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -50.377 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: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -417.743089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.743089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.743089 (E_RNA) where: Base-Base interactions energy: -260.720 where: short stacking energy: -141.844 Base-Backbone interact. energy: -1.006 local terms energy: -156.016755 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -19.840 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: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -461.269429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.269429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.269429 (E_RNA) where: Base-Base interactions energy: -289.216 where: short stacking energy: -137.741 Base-Backbone interact. energy: -0.371 local terms energy: -171.681653 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -28.193 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: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -290.247582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.247582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.247582 (E_RNA) where: Base-Base interactions energy: -146.054 where: short stacking energy: -84.351 Base-Backbone interact. energy: -0.706 local terms energy: -143.487633 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -6.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -831.025101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.025101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.025101 (E_RNA) where: Base-Base interactions energy: -569.268 where: short stacking energy: -246.396 Base-Backbone interact. energy: -0.129 local terms energy: -261.628065 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -36.736 tors. eta vs tors. theta energy: -77.894 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: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -792.666488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.666488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.666488 (E_RNA) where: Base-Base interactions energy: -549.014 where: short stacking energy: -245.287 Base-Backbone interact. energy: -1.601 local terms energy: -242.051930 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -38.061 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: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -763.416221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.416221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.416221 (E_RNA) where: Base-Base interactions energy: -517.181 where: short stacking energy: -240.368 Base-Backbone interact. energy: -0.548 local terms energy: -245.686787 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -38.767 tors. eta vs tors. theta energy: -72.749 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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -756.281721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.281721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.281721 (E_RNA) where: Base-Base interactions energy: -518.955 where: short stacking energy: -228.089 Base-Backbone interact. energy: -0.236 local terms energy: -237.090100 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -66.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -717.667615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.667615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.667615 (E_RNA) where: Base-Base interactions energy: -469.379 where: short stacking energy: -220.700 Base-Backbone interact. energy: -1.049 local terms energy: -247.239561 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -76.237 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: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -695.017801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.017801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.017801 (E_RNA) where: Base-Base interactions energy: -492.291 where: short stacking energy: -209.130 Base-Backbone interact. energy: -0.609 local terms energy: -202.117529 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -57.743 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: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -683.395589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.395589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.395589 (E_RNA) where: Base-Base interactions energy: -472.374 where: short stacking energy: -217.529 Base-Backbone interact. energy: -1.894 local terms energy: -209.128116 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -64.264 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: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -436.256602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.256602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.256602 (E_RNA) where: Base-Base interactions energy: -266.953 where: short stacking energy: -138.458 Base-Backbone interact. energy: -1.061 local terms energy: -168.241890 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -29.130 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: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -446.732109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.732109 (E_RNA) where: Base-Base interactions energy: -296.030 where: short stacking energy: -144.826 Base-Backbone interact. energy: 0.618 local terms energy: -151.319876 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -306.674414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.674414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.674414 (E_RNA) where: Base-Base interactions energy: -166.523 where: short stacking energy: -91.969 Base-Backbone interact. energy: -0.944 local terms energy: -139.207800 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -12.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -835.908633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.908633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.908633 (E_RNA) where: Base-Base interactions energy: -579.648 where: short stacking energy: -261.448 Base-Backbone interact. energy: -0.008 local terms energy: -256.252535 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -76.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -795.271919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.271919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.271919 (E_RNA) where: Base-Base interactions energy: -555.600 where: short stacking energy: -238.388 Base-Backbone interact. energy: -2.144 local terms energy: -237.527476 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -65.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -751.272791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.272791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.272791 (E_RNA) where: Base-Base interactions energy: -511.201 where: short stacking energy: -231.609 Base-Backbone interact. energy: -2.350 local terms energy: -237.721266 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -66.308 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: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -757.036137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.036137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.036137 (E_RNA) where: Base-Base interactions energy: -526.368 where: short stacking energy: -222.572 Base-Backbone interact. energy: 0.628 local terms energy: -231.296711 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -64.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -697.114181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.114181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.114181 (E_RNA) where: Base-Base interactions energy: -467.622 where: short stacking energy: -222.562 Base-Backbone interact. energy: -0.777 local terms energy: -228.715652 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -65.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -670.114751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.114751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.114751 (E_RNA) where: Base-Base interactions energy: -460.677 where: short stacking energy: -199.395 Base-Backbone interact. energy: 0.432 local terms energy: -209.869760 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -671.066659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.066659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.066659 (E_RNA) where: Base-Base interactions energy: -468.586 where: short stacking energy: -216.741 Base-Backbone interact. energy: -0.761 local terms energy: -201.719564 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -64.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -466.753840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.753840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.753840 (E_RNA) where: Base-Base interactions energy: -291.906 where: short stacking energy: -149.218 Base-Backbone interact. energy: -1.190 local terms energy: -173.657631 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -17.886 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: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -374.041510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.041510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.041510 (E_RNA) where: Base-Base interactions energy: -224.115 where: short stacking energy: -120.838 Base-Backbone interact. energy: 1.995 local terms energy: -151.920768 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -310.474095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.474095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.474095 (E_RNA) where: Base-Base interactions energy: -174.283 where: short stacking energy: -110.022 Base-Backbone interact. energy: 0.248 local terms energy: -136.439165 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -12.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -840.283582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.283582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.283582 (E_RNA) where: Base-Base interactions energy: -579.935 where: short stacking energy: -256.754 Base-Backbone interact. energy: -1.111 local terms energy: -259.237584 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -74.000 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: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -784.260677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.260677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.260677 (E_RNA) where: Base-Base interactions energy: -549.549 where: short stacking energy: -228.179 Base-Backbone interact. energy: 0.173 local terms energy: -234.884199 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -63.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -757.880992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.880992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.880992 (E_RNA) where: Base-Base interactions energy: -516.880 where: short stacking energy: -238.435 Base-Backbone interact. energy: -0.576 local terms energy: -240.424609 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -68.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -739.183475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.183475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.183475 (E_RNA) where: Base-Base interactions energy: -514.284 where: short stacking energy: -222.408 Base-Backbone interact. energy: -0.798 local terms energy: -224.101239 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -63.711 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: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -699.523647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.523647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.523647 (E_RNA) where: Base-Base interactions energy: -475.101 where: short stacking energy: -223.588 Base-Backbone interact. energy: 0.061 local terms energy: -224.484187 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -655.658215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.658215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.658215 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -203.611 Base-Backbone interact. energy: 4.844 local terms energy: -223.395521 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -61.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -658.427528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.427528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.427528 (E_RNA) where: Base-Base interactions energy: -447.771 where: short stacking energy: -204.598 Base-Backbone interact. energy: -0.181 local terms energy: -210.475823 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -61.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -457.215216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.215216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.215216 (E_RNA) where: Base-Base interactions energy: -286.735 where: short stacking energy: -137.258 Base-Backbone interact. energy: -0.244 local terms energy: -170.236044 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -394.874603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.874603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.874603 (E_RNA) where: Base-Base interactions energy: -215.893 where: short stacking energy: -117.780 Base-Backbone interact. energy: -0.554 local terms energy: -178.427857 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -305.844716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.844716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.844716 (E_RNA) where: Base-Base interactions energy: -165.524 where: short stacking energy: -95.559 Base-Backbone interact. energy: -0.761 local terms energy: -139.559406 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -7.308 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: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -828.789289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.789289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.789289 (E_RNA) where: Base-Base interactions energy: -566.986 where: short stacking energy: -246.277 Base-Backbone interact. energy: -1.399 local terms energy: -260.404857 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -77.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -763.162877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.162877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.162877 (E_RNA) where: Base-Base interactions energy: -533.259 where: short stacking energy: -248.196 Base-Backbone interact. energy: -0.273 local terms energy: -229.631097 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -64.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -770.022041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.022041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.022041 (E_RNA) where: Base-Base interactions energy: -544.072 where: short stacking energy: -234.818 Base-Backbone interact. energy: -0.789 local terms energy: -225.161401 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -29.064 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: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -734.900032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.900032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.900032 (E_RNA) where: Base-Base interactions energy: -498.652 where: short stacking energy: -223.980 Base-Backbone interact. energy: -0.488 local terms energy: -235.759565 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -31.936 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: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -723.503935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.503935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.503935 (E_RNA) where: Base-Base interactions energy: -493.756 where: short stacking energy: -232.829 Base-Backbone interact. energy: -0.607 local terms energy: -229.140900 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -62.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -676.690893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.690893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.690893 (E_RNA) where: Base-Base interactions energy: -457.672 where: short stacking energy: -215.046 Base-Backbone interact. energy: -0.418 local terms energy: -218.600831 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -58.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -662.129850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.129850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.129850 (E_RNA) where: Base-Base interactions energy: -454.473 where: short stacking energy: -208.184 Base-Backbone interact. energy: -0.169 local terms energy: -207.487852 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -462.963598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.963598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.963598 (E_RNA) where: Base-Base interactions energy: -304.596 where: short stacking energy: -136.186 Base-Backbone interact. energy: 0.497 local terms energy: -158.864043 where: bonds (distance) C4'-P energy: -35.978 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -399.680948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.680948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.680948 (E_RNA) where: Base-Base interactions energy: -241.268 where: short stacking energy: -124.888 Base-Backbone interact. energy: -0.212 local terms energy: -158.201092 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -34.914 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -21.727 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: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -297.319446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.319446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.319446 (E_RNA) where: Base-Base interactions energy: -165.691 where: short stacking energy: -91.215 Base-Backbone interact. energy: -0.729 local terms energy: -130.899228 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -6.444 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: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -825.949679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.949679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.949679 (E_RNA) where: Base-Base interactions energy: -571.137 where: short stacking energy: -254.925 Base-Backbone interact. energy: -0.680 local terms energy: -254.132679 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -77.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -769.740628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.740628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.740628 (E_RNA) where: Base-Base interactions energy: -525.780 where: short stacking energy: -239.152 Base-Backbone interact. energy: -0.541 local terms energy: -243.420085 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -64.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -755.078391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.078391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.078391 (E_RNA) where: Base-Base interactions energy: -515.896 where: short stacking energy: -234.294 Base-Backbone interact. energy: -0.490 local terms energy: -238.692175 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -66.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -766.844940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.844940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.844940 (E_RNA) where: Base-Base interactions energy: -547.986 where: short stacking energy: -238.260 Base-Backbone interact. energy: -1.631 local terms energy: -217.228303 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -66.155 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: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -711.947055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.947055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.947055 (E_RNA) where: Base-Base interactions energy: -480.893 where: short stacking energy: -218.495 Base-Backbone interact. energy: -0.440 local terms energy: -230.614086 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -26.795 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: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -685.000134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.000134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.000134 (E_RNA) where: Base-Base interactions energy: -457.265 where: short stacking energy: -204.086 Base-Backbone interact. energy: -0.566 local terms energy: -227.168988 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -56.384 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: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -676.932370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.932370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.932370 (E_RNA) where: Base-Base interactions energy: -462.038 where: short stacking energy: -218.391 Base-Backbone interact. energy: -0.467 local terms energy: -214.427295 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -65.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -421.060048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.060048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.060048 (E_RNA) where: Base-Base interactions energy: -259.772 where: short stacking energy: -120.310 Base-Backbone interact. energy: -2.619 local terms energy: -158.669006 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -387.642610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.642610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.642610 (E_RNA) where: Base-Base interactions energy: -237.054 where: short stacking energy: -132.293 Base-Backbone interact. energy: -1.222 local terms energy: -149.366511 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -324.862508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.862508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.862508 (E_RNA) where: Base-Base interactions energy: -191.203 where: short stacking energy: -99.724 Base-Backbone interact. energy: -0.575 local terms energy: -133.084443 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -819.627536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.627536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.627536 (E_RNA) where: Base-Base interactions energy: -564.299 where: short stacking energy: -244.523 Base-Backbone interact. energy: -0.319 local terms energy: -255.009340 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -74.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -757.240711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.240711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.240711 (E_RNA) where: Base-Base interactions energy: -522.470 where: short stacking energy: -233.122 Base-Backbone interact. energy: -0.106 local terms energy: -234.664731 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -67.571 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: 339 Temperature: 1.000000 Total energy: -729.847675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.847675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.847675 (E_RNA) where: Base-Base interactions energy: -493.287 where: short stacking energy: -235.324 Base-Backbone interact. energy: -0.970 local terms energy: -235.590249 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -66.159 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: 339 Temperature: 1.050000 Total energy: -722.197787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.197787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.197787 (E_RNA) where: Base-Base interactions energy: -492.579 where: short stacking energy: -229.705 Base-Backbone interact. energy: -1.454 local terms energy: -228.164436 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -59.678 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -728.279316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.279316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.279316 (E_RNA) where: Base-Base interactions energy: -524.523 where: short stacking energy: -211.952 Base-Backbone interact. energy: -1.063 local terms energy: -202.693070 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -56.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -692.034662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.034662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.034662 (E_RNA) where: Base-Base interactions energy: -488.788 where: short stacking energy: -236.909 Base-Backbone interact. energy: -1.039 local terms energy: -202.207718 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -65.087 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: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -616.843867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.843867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.843867 (E_RNA) where: Base-Base interactions energy: -417.102 where: short stacking energy: -191.918 Base-Backbone interact. energy: -0.179 local terms energy: -199.562330 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -54.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -417.722386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.722386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.722386 (E_RNA) where: Base-Base interactions energy: -253.874 where: short stacking energy: -138.683 Base-Backbone interact. energy: 0.002 local terms energy: -163.850314 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -24.943 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: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -440.653107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.653107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.653107 (E_RNA) where: Base-Base interactions energy: -267.560 where: short stacking energy: -121.876 Base-Backbone interact. energy: 0.433 local terms energy: -173.526118 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -16.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -302.397033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.397033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.397033 (E_RNA) where: Base-Base interactions energy: -147.992 where: short stacking energy: -72.871 Base-Backbone interact. energy: -0.710 local terms energy: -153.694970 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -20.669 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: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -827.631694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.631694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.631694 (E_RNA) where: Base-Base interactions energy: -575.968 where: short stacking energy: -247.631 Base-Backbone interact. energy: 0.534 local terms energy: -252.197789 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -72.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -750.938182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.938182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.938182 (E_RNA) where: Base-Base interactions energy: -528.498 where: short stacking energy: -235.738 Base-Backbone interact. energy: -1.719 local terms energy: -220.721533 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -63.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -752.048699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.048699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.048699 (E_RNA) where: Base-Base interactions energy: -525.874 where: short stacking energy: -237.792 Base-Backbone interact. energy: -0.386 local terms energy: -225.788192 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -62.534 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: 340 Temperature: 1.050000 Total energy: -743.371628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.371628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.371628 (E_RNA) where: Base-Base interactions energy: -510.016 where: short stacking energy: -246.891 Base-Backbone interact. energy: -0.563 local terms energy: -232.792616 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -53.198 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -68.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -735.490136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.490136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.490136 (E_RNA) where: Base-Base interactions energy: -513.344 where: short stacking energy: -201.038 Base-Backbone interact. energy: 2.393 local terms energy: -224.538995 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -57.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -656.664226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.664226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.664226 (E_RNA) where: Base-Base interactions energy: -450.733 where: short stacking energy: -212.011 Base-Backbone interact. energy: -1.232 local terms energy: -204.698325 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -57.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -613.366478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.366478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.366478 (E_RNA) where: Base-Base interactions energy: -402.197 where: short stacking energy: -205.538 Base-Backbone interact. energy: -0.918 local terms energy: -210.251451 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -62.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -467.092924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.092924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.092924 (E_RNA) where: Base-Base interactions energy: -295.365 where: short stacking energy: -141.477 Base-Backbone interact. energy: -1.235 local terms energy: -170.492402 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -437.888347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.888347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.888347 (E_RNA) where: Base-Base interactions energy: -290.169 where: short stacking energy: -129.487 Base-Backbone interact. energy: -1.297 local terms energy: -146.422223 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -302.692615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.692615 (E_RNA) where: Base-Base interactions energy: -171.525 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.558 local terms energy: -130.608899 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -815.929921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.929921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.929921 (E_RNA) where: Base-Base interactions energy: -565.739 where: short stacking energy: -249.788 Base-Backbone interact. energy: 0.092 local terms energy: -250.282922 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -72.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -755.843731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.843731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.843731 (E_RNA) where: Base-Base interactions energy: -513.985 where: short stacking energy: -227.675 Base-Backbone interact. energy: 0.952 local terms energy: -242.811504 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -54.985 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -747.481835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.481835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.481835 (E_RNA) where: Base-Base interactions energy: -522.342 where: short stacking energy: -231.199 Base-Backbone interact. energy: -0.600 local terms energy: -224.539965 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -58.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -741.865887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.865887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.865887 (E_RNA) where: Base-Base interactions energy: -521.671 where: short stacking energy: -206.485 Base-Backbone interact. energy: -0.798 local terms energy: -219.396309 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -31.945 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: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -704.657439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.657439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.657439 (E_RNA) where: Base-Base interactions energy: -482.215 where: short stacking energy: -218.212 Base-Backbone interact. energy: -2.056 local terms energy: -220.386411 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -28.354 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: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -672.959876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.959876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.959876 (E_RNA) where: Base-Base interactions energy: -440.343 where: short stacking energy: -225.361 Base-Backbone interact. energy: 1.223 local terms energy: -233.839443 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -70.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -658.999595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.999595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.999595 (E_RNA) where: Base-Base interactions energy: -455.337 where: short stacking energy: -186.529 Base-Backbone interact. energy: -0.663 local terms energy: -202.999871 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -459.307761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.307761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.307761 (E_RNA) where: Base-Base interactions energy: -291.479 where: short stacking energy: -133.010 Base-Backbone interact. energy: 0.522 local terms energy: -168.350140 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -26.255 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: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -382.895608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.895608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.895608 (E_RNA) where: Base-Base interactions energy: -226.173 where: short stacking energy: -115.940 Base-Backbone interact. energy: 0.035 local terms energy: -156.758083 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -268.937384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.937384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.937384 (E_RNA) where: Base-Base interactions energy: -134.702 where: short stacking energy: -81.473 Base-Backbone interact. energy: -0.678 local terms energy: -133.557524 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -821.314930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.314930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.314930 (E_RNA) where: Base-Base interactions energy: -565.558 where: short stacking energy: -239.083 Base-Backbone interact. energy: 0.155 local terms energy: -255.911848 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -78.947 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: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -748.798761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.798761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.798761 (E_RNA) where: Base-Base interactions energy: -497.911 where: short stacking energy: -238.734 Base-Backbone interact. energy: -0.368 local terms energy: -250.519724 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -68.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -751.066945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.066945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.066945 (E_RNA) where: Base-Base interactions energy: -516.954 where: short stacking energy: -237.555 Base-Backbone interact. energy: -0.305 local terms energy: -233.807366 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -64.772 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: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -733.900329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.900329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.900329 (E_RNA) where: Base-Base interactions energy: -515.968 where: short stacking energy: -220.867 Base-Backbone interact. energy: -0.198 local terms energy: -217.734452 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -58.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -663.996849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.996849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.996849 (E_RNA) where: Base-Base interactions energy: -451.720 where: short stacking energy: -222.479 Base-Backbone interact. energy: -0.404 local terms energy: -211.872250 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -64.663 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: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -669.932234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.932234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.932234 (E_RNA) where: Base-Base interactions energy: -463.816 where: short stacking energy: -210.020 Base-Backbone interact. energy: -0.182 local terms energy: -205.934017 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -54.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -670.743799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.743799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.743799 (E_RNA) where: Base-Base interactions energy: -449.251 where: short stacking energy: -206.527 Base-Backbone interact. energy: -0.705 local terms energy: -220.787259 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -55.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -531.879157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.879157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.879157 (E_RNA) where: Base-Base interactions energy: -351.926 where: short stacking energy: -154.716 Base-Backbone interact. energy: 0.097 local terms energy: -180.049931 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -30.325 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: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -424.319415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.319415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.319415 (E_RNA) where: Base-Base interactions energy: -265.118 where: short stacking energy: -140.068 Base-Backbone interact. energy: 2.672 local terms energy: -161.873666 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -271.398747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.398747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.398747 (E_RNA) where: Base-Base interactions energy: -136.373 where: short stacking energy: -84.421 Base-Backbone interact. energy: -0.562 local terms energy: -134.463242 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -8.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -818.007949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.007949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.007949 (E_RNA) where: Base-Base interactions energy: -561.378 where: short stacking energy: -236.794 Base-Backbone interact. energy: -0.036 local terms energy: -256.593249 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -74.963 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: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -745.802894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.802894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.802894 (E_RNA) where: Base-Base interactions energy: -516.388 where: short stacking energy: -221.554 Base-Backbone interact. energy: -0.755 local terms energy: -228.660269 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -60.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -734.557246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.557246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.557246 (E_RNA) where: Base-Base interactions energy: -510.499 where: short stacking energy: -235.235 Base-Backbone interact. energy: -0.226 local terms energy: -223.832033 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -64.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -731.226007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.226007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.226007 (E_RNA) where: Base-Base interactions energy: -520.001 where: short stacking energy: -221.397 Base-Backbone interact. energy: -1.334 local terms energy: -209.890884 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -57.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -699.720604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.720604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.720604 (E_RNA) where: Base-Base interactions energy: -465.464 where: short stacking energy: -220.250 Base-Backbone interact. energy: 0.232 local terms energy: -234.488847 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -72.634 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: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -667.005000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.005000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.005000 (E_RNA) where: Base-Base interactions energy: -456.454 where: short stacking energy: -203.818 Base-Backbone interact. energy: -0.495 local terms energy: -210.056079 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -670.601544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.601544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.601544 (E_RNA) where: Base-Base interactions energy: -454.351 where: short stacking energy: -223.351 Base-Backbone interact. energy: -0.819 local terms energy: -215.430960 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -43.355 flat angles P-C4'-P energy: -26.383 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: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -465.616036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.616036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.616036 (E_RNA) where: Base-Base interactions energy: -310.222 where: short stacking energy: -153.894 Base-Backbone interact. energy: -1.140 local terms energy: -154.253744 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -8.805 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: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -401.960914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.960914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.960914 (E_RNA) where: Base-Base interactions energy: -254.791 where: short stacking energy: -118.648 Base-Backbone interact. energy: 0.774 local terms energy: -147.944806 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -18.589 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: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -272.342579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.342579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.342579 (E_RNA) where: Base-Base interactions energy: -137.192 where: short stacking energy: -81.799 Base-Backbone interact. energy: -0.967 local terms energy: -134.183318 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -6.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -842.290905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.290905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.290905 (E_RNA) where: Base-Base interactions energy: -592.887 where: short stacking energy: -262.318 Base-Backbone interact. energy: -0.902 local terms energy: -248.501585 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -78.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -770.240945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.240945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.240945 (E_RNA) where: Base-Base interactions energy: -529.643 where: short stacking energy: -247.524 Base-Backbone interact. energy: -0.227 local terms energy: -240.370754 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -70.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -737.300032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.300032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.300032 (E_RNA) where: Base-Base interactions energy: -501.869 where: short stacking energy: -225.345 Base-Backbone interact. energy: -2.527 local terms energy: -232.903816 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -64.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -713.213377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.213377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.213377 (E_RNA) where: Base-Base interactions energy: -489.703 where: short stacking energy: -205.799 Base-Backbone interact. energy: -0.162 local terms energy: -223.348975 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -52.497 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: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -702.147249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.147249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.147249 (E_RNA) where: Base-Base interactions energy: -478.781 where: short stacking energy: -217.386 Base-Backbone interact. energy: -1.237 local terms energy: -222.129872 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -61.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -695.706923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.706923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.706923 (E_RNA) where: Base-Base interactions energy: -484.369 where: short stacking energy: -239.367 Base-Backbone interact. energy: 0.439 local terms energy: -211.777009 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -668.242523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.242523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.242523 (E_RNA) where: Base-Base interactions energy: -457.190 where: short stacking energy: -211.907 Base-Backbone interact. energy: -0.365 local terms energy: -210.687188 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -453.128264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.128264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.128264 (E_RNA) where: Base-Base interactions energy: -295.426 where: short stacking energy: -142.772 Base-Backbone interact. energy: 0.774 local terms energy: -158.475796 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -28.310 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: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -462.813992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.813992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.813992 (E_RNA) where: Base-Base interactions energy: -307.252 where: short stacking energy: -144.363 Base-Backbone interact. energy: 2.153 local terms energy: -157.714302 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -324.992980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.992980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.992980 (E_RNA) where: Base-Base interactions energy: -180.816 where: short stacking energy: -99.811 Base-Backbone interact. energy: -2.337 local terms energy: -141.839511 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -827.625476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.625476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.625476 (E_RNA) where: Base-Base interactions energy: -565.594 where: short stacking energy: -253.924 Base-Backbone interact. energy: -1.575 local terms energy: -260.456820 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -76.376 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: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -751.624450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.624450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.624450 (E_RNA) where: Base-Base interactions energy: -529.763 where: short stacking energy: -236.521 Base-Backbone interact. energy: -0.885 local terms energy: -220.975802 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -65.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -718.004998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.004998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.004998 (E_RNA) where: Base-Base interactions energy: -482.091 where: short stacking energy: -228.871 Base-Backbone interact. energy: 0.689 local terms energy: -236.602867 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -65.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -703.463297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.463297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.463297 (E_RNA) where: Base-Base interactions energy: -472.926 where: short stacking energy: -230.811 Base-Backbone interact. energy: -1.490 local terms energy: -229.047975 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -53.779 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -703.276825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.276825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.276825 (E_RNA) where: Base-Base interactions energy: -505.989 where: short stacking energy: -204.568 Base-Backbone interact. energy: -0.757 local terms energy: -196.530882 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -47.506 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: 345 Temperature: 1.150000 Total energy: -660.460545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.460545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.460545 (E_RNA) where: Base-Base interactions energy: -438.004 where: short stacking energy: -208.110 Base-Backbone interact. energy: -0.875 local terms energy: -221.581465 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -59.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -679.669316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.669316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.669316 (E_RNA) where: Base-Base interactions energy: -451.551 where: short stacking energy: -222.015 Base-Backbone interact. energy: -1.151 local terms energy: -226.966547 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -45.537 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -64.934 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -420.399813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.399813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.399813 (E_RNA) where: Base-Base interactions energy: -277.049 where: short stacking energy: -135.963 Base-Backbone interact. energy: 1.606 local terms energy: -144.956999 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -400.316804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.316804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.316804 (E_RNA) where: Base-Base interactions energy: -240.236 where: short stacking energy: -118.551 Base-Backbone interact. energy: -0.210 local terms energy: -159.871737 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -308.725419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.725419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.725419 (E_RNA) where: Base-Base interactions energy: -176.150 where: short stacking energy: -90.674 Base-Backbone interact. energy: 0.203 local terms energy: -132.778412 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -832.349518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.349518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.349518 (E_RNA) where: Base-Base interactions energy: -575.017 where: short stacking energy: -261.342 Base-Backbone interact. energy: -0.340 local terms energy: -256.992467 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -76.905 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: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -753.273479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.273479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.273479 (E_RNA) where: Base-Base interactions energy: -522.412 where: short stacking energy: -244.716 Base-Backbone interact. energy: -0.872 local terms energy: -229.989362 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -64.210 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: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -747.409483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.409483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.409483 (E_RNA) where: Base-Base interactions energy: -506.810 where: short stacking energy: -231.400 Base-Backbone interact. energy: -0.450 local terms energy: -240.149493 where: bonds (distance) C4'-P energy: -43.902 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -65.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -704.918274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.918274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.918274 (E_RNA) where: Base-Base interactions energy: -485.029 where: short stacking energy: -221.377 Base-Backbone interact. energy: -0.073 local terms energy: -219.815843 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -62.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -698.882432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.882432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.882432 (E_RNA) where: Base-Base interactions energy: -482.550 where: short stacking energy: -209.512 Base-Backbone interact. energy: -1.597 local terms energy: -214.735697 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -50.720 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: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -659.443957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.443957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.443957 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -198.868 Base-Backbone interact. energy: -0.646 local terms energy: -229.357787 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -61.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -612.864414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.864414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.864414 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -200.706 Base-Backbone interact. energy: -0.756 local terms energy: -198.712363 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -60.872 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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -485.711057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.711057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.711057 (E_RNA) where: Base-Base interactions energy: -315.683 where: short stacking energy: -131.547 Base-Backbone interact. energy: 0.692 local terms energy: -170.719960 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -22.113 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: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -387.084838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.084838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.084838 (E_RNA) where: Base-Base interactions energy: -237.517 where: short stacking energy: -102.794 Base-Backbone interact. energy: 0.543 local terms energy: -150.110799 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -5.476 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: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -311.260563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.260563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.260563 (E_RNA) where: Base-Base interactions energy: -176.566 where: short stacking energy: -106.645 Base-Backbone interact. energy: 2.656 local terms energy: -137.350489 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -817.740795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.740795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.740795 (E_RNA) where: Base-Base interactions energy: -580.897 where: short stacking energy: -251.145 Base-Backbone interact. energy: -0.131 local terms energy: -236.712464 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -68.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -754.764619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.764619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.764619 (E_RNA) where: Base-Base interactions energy: -513.759 where: short stacking energy: -256.259 Base-Backbone interact. energy: -1.000 local terms energy: -240.005614 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -70.046 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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -746.517849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.517849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.517849 (E_RNA) where: Base-Base interactions energy: -518.543 where: short stacking energy: -230.821 Base-Backbone interact. energy: -0.643 local terms energy: -227.331609 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -68.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -681.642525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.642525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.642525 (E_RNA) where: Base-Base interactions energy: -458.958 where: short stacking energy: -195.878 Base-Backbone interact. energy: -0.435 local terms energy: -222.249249 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -59.875 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: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -704.371271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.371271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.371271 (E_RNA) where: Base-Base interactions energy: -499.781 where: short stacking energy: -205.544 Base-Backbone interact. energy: -0.415 local terms energy: -204.175274 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -52.298 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: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -675.048439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.048439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.048439 (E_RNA) where: Base-Base interactions energy: -453.869 where: short stacking energy: -212.769 Base-Backbone interact. energy: -0.887 local terms energy: -220.292041 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -607.352038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.352038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.352038 (E_RNA) where: Base-Base interactions energy: -403.649 where: short stacking energy: -192.771 Base-Backbone interact. energy: -1.018 local terms energy: -202.685902 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -61.452 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: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -461.739329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.739329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.739329 (E_RNA) where: Base-Base interactions energy: -287.922 where: short stacking energy: -145.370 Base-Backbone interact. energy: -0.457 local terms energy: -173.359885 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -429.309948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.309948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.309948 (E_RNA) where: Base-Base interactions energy: -271.690 where: short stacking energy: -129.033 Base-Backbone interact. energy: -0.649 local terms energy: -156.970639 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -27.353 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: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -289.158104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.158104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.158104 (E_RNA) where: Base-Base interactions energy: -142.193 where: short stacking energy: -79.226 Base-Backbone interact. energy: 2.171 local terms energy: -149.136423 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -9.192 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: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -838.416501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.416501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.416501 (E_RNA) where: Base-Base interactions energy: -576.749 where: short stacking energy: -255.078 Base-Backbone interact. energy: -0.682 local terms energy: -260.984905 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -78.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -743.328850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.328850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.328850 (E_RNA) where: Base-Base interactions energy: -497.959 where: short stacking energy: -250.751 Base-Backbone interact. energy: -1.050 local terms energy: -244.320044 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -68.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -728.148578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.148578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.148578 (E_RNA) where: Base-Base interactions energy: -489.726 where: short stacking energy: -232.181 Base-Backbone interact. energy: 1.417 local terms energy: -239.839948 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -61.926 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: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -701.892687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.892687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.892687 (E_RNA) where: Base-Base interactions energy: -486.160 where: short stacking energy: -231.029 Base-Backbone interact. energy: 0.586 local terms energy: -216.318376 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -62.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -755.487255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.487255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.487255 (E_RNA) where: Base-Base interactions energy: -525.897 where: short stacking energy: -225.014 Base-Backbone interact. energy: -1.190 local terms energy: -228.400936 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -60.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -698.447630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.447630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.447630 (E_RNA) where: Base-Base interactions energy: -470.897 where: short stacking energy: -221.156 Base-Backbone interact. energy: 1.580 local terms energy: -229.130203 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -67.017 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: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -609.858609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.858609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.858609 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -181.351 Base-Backbone interact. energy: 1.467 local terms energy: -198.694849 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -525.671690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.671690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.671690 (E_RNA) where: Base-Base interactions energy: -345.754 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.821 local terms energy: -179.096939 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -278.760628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.760628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.760628 (E_RNA) where: Base-Base interactions energy: -138.299 where: short stacking energy: -85.679 Base-Backbone interact. energy: 2.746 local terms energy: -143.208214 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -378.837538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.837538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.837538 (E_RNA) where: Base-Base interactions energy: -229.376 where: short stacking energy: -117.123 Base-Backbone interact. energy: -1.620 local terms energy: -147.841766 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -12.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -836.980668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.980668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.980668 (E_RNA) where: Base-Base interactions energy: -588.793 where: short stacking energy: -257.735 Base-Backbone interact. energy: -0.327 local terms energy: -247.860240 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -75.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -747.939816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.939816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.939816 (E_RNA) where: Base-Base interactions energy: -506.166 where: short stacking energy: -233.686 Base-Backbone interact. energy: -0.229 local terms energy: -241.544485 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -64.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -744.692886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.692886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.692886 (E_RNA) where: Base-Base interactions energy: -511.493 where: short stacking energy: -230.891 Base-Backbone interact. energy: -0.071 local terms energy: -233.128865 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -55.207 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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -737.286609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.286609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.286609 (E_RNA) where: Base-Base interactions energy: -512.300 where: short stacking energy: -219.666 Base-Backbone interact. energy: -0.311 local terms energy: -224.675992 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -687.663866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.663866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.663866 (E_RNA) where: Base-Base interactions energy: -453.314 where: short stacking energy: -209.564 Base-Backbone interact. energy: -0.060 local terms energy: -234.290163 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -61.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -679.942581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.942581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.942581 (E_RNA) where: Base-Base interactions energy: -466.925 where: short stacking energy: -206.843 Base-Backbone interact. energy: 1.741 local terms energy: -214.758804 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -609.393330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.393330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.393330 (E_RNA) where: Base-Base interactions energy: -412.302 where: short stacking energy: -202.708 Base-Backbone interact. energy: 0.300 local terms energy: -197.390926 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -539.221054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.221054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.221054 (E_RNA) where: Base-Base interactions energy: -359.677 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.308 local terms energy: -179.236319 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -290.706397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.706397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.706397 (E_RNA) where: Base-Base interactions energy: -134.391 where: short stacking energy: -82.168 Base-Backbone interact. energy: 0.587 local terms energy: -156.902727 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -359.389873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.389873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.389873 (E_RNA) where: Base-Base interactions energy: -200.337 where: short stacking energy: -108.120 Base-Backbone interact. energy: -0.414 local terms energy: -158.638901 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -821.362372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.362372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.362372 (E_RNA) where: Base-Base interactions energy: -567.126 where: short stacking energy: -244.082 Base-Backbone interact. energy: -0.120 local terms energy: -254.115829 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -759.226558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.226558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.226558 (E_RNA) where: Base-Base interactions energy: -514.454 where: short stacking energy: -236.920 Base-Backbone interact. energy: -0.462 local terms energy: -244.310600 where: bonds (distance) C4'-P energy: -53.910 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -61.382 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: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -763.501712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.501712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.501712 (E_RNA) where: Base-Base interactions energy: -530.442 where: short stacking energy: -223.486 Base-Backbone interact. energy: -1.449 local terms energy: -231.610979 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -57.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -718.051871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.051871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.051871 (E_RNA) where: Base-Base interactions energy: -499.501 where: short stacking energy: -222.884 Base-Backbone interact. energy: -1.450 local terms energy: -217.100935 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -55.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -706.382653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.382653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.382653 (E_RNA) where: Base-Base interactions energy: -482.737 where: short stacking energy: -220.925 Base-Backbone interact. energy: 1.146 local terms energy: -224.791906 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -66.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -663.153797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.153797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.153797 (E_RNA) where: Base-Base interactions energy: -449.364 where: short stacking energy: -197.338 Base-Backbone interact. energy: -0.845 local terms energy: -212.944313 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -61.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -593.064822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.064822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.064822 (E_RNA) where: Base-Base interactions energy: -386.879 where: short stacking energy: -177.464 Base-Backbone interact. energy: -0.250 local terms energy: -205.935757 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -48.692 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: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -476.960424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.960424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.960424 (E_RNA) where: Base-Base interactions energy: -308.101 where: short stacking energy: -144.193 Base-Backbone interact. energy: 1.216 local terms energy: -170.075525 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -24.779 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: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -402.897342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.897342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.897342 (E_RNA) where: Base-Base interactions energy: -224.876 where: short stacking energy: -123.267 Base-Backbone interact. energy: 2.298 local terms energy: -180.319729 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -300.035260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.035260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.035260 (E_RNA) where: Base-Base interactions energy: -155.585 where: short stacking energy: -79.737 Base-Backbone interact. energy: 1.505 local terms energy: -145.955242 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -6.453 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: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -825.410963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.410963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.410963 (E_RNA) where: Base-Base interactions energy: -578.281 where: short stacking energy: -250.166 Base-Backbone interact. energy: -1.279 local terms energy: -245.851478 where: bonds (distance) C4'-P energy: -44.903 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -69.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -784.184312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.184312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.184312 (E_RNA) where: Base-Base interactions energy: -545.493 where: short stacking energy: -227.983 Base-Backbone interact. energy: 0.212 local terms energy: -238.903140 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -61.791 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: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -743.852567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.852567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.852567 (E_RNA) where: Base-Base interactions energy: -510.178 where: short stacking energy: -249.817 Base-Backbone interact. energy: -0.630 local terms energy: -233.044330 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -69.687 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: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -721.868053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.868053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.868053 (E_RNA) where: Base-Base interactions energy: -482.247 where: short stacking energy: -227.286 Base-Backbone interact. energy: -0.755 local terms energy: -238.866197 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -706.320428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.320428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.320428 (E_RNA) where: Base-Base interactions energy: -490.500 where: short stacking energy: -219.029 Base-Backbone interact. energy: 0.286 local terms energy: -216.105972 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -61.777 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: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -618.438679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.438679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.438679 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -183.548 Base-Backbone interact. energy: -0.478 local terms energy: -206.248880 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -41.947 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: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -650.020332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.020332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.020332 (E_RNA) where: Base-Base interactions energy: -448.523 where: short stacking energy: -209.107 Base-Backbone interact. energy: 0.281 local terms energy: -201.778323 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -61.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -501.951653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.951653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.951653 (E_RNA) where: Base-Base interactions energy: -343.604 where: short stacking energy: -130.893 Base-Backbone interact. energy: 0.247 local terms energy: -158.594483 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -29.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -373.633743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.633743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.633743 (E_RNA) where: Base-Base interactions energy: -229.464 where: short stacking energy: -118.193 Base-Backbone interact. energy: -1.433 local terms energy: -142.737137 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -17.193 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: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -291.506179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.506179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.506179 (E_RNA) where: Base-Base interactions energy: -162.973 where: short stacking energy: -73.466 Base-Backbone interact. energy: 0.172 local terms energy: -128.706019 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -1.199 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: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -830.202945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.202945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.202945 (E_RNA) where: Base-Base interactions energy: -586.222 where: short stacking energy: -253.728 Base-Backbone interact. energy: -1.366 local terms energy: -242.614961 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -74.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -784.080653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.080653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.080653 (E_RNA) where: Base-Base interactions energy: -548.017 where: short stacking energy: -221.301 Base-Backbone interact. energy: -0.779 local terms energy: -235.284379 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -59.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -737.857873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.857873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.857873 (E_RNA) where: Base-Base interactions energy: -499.590 where: short stacking energy: -240.831 Base-Backbone interact. energy: -0.022 local terms energy: -238.245456 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -74.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -723.156942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.156942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.156942 (E_RNA) where: Base-Base interactions energy: -506.048 where: short stacking energy: -239.798 Base-Backbone interact. energy: -0.442 local terms energy: -216.667264 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -66.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -709.883942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.883942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.883942 (E_RNA) where: Base-Base interactions energy: -485.215 where: short stacking energy: -215.619 Base-Backbone interact. energy: -0.524 local terms energy: -224.144655 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -65.252 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: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -624.370548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.370548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.370548 (E_RNA) where: Base-Base interactions energy: -434.314 where: short stacking energy: -188.548 Base-Backbone interact. energy: 0.533 local terms energy: -190.589818 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -641.249453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.249453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.249453 (E_RNA) where: Base-Base interactions energy: -437.466 where: short stacking energy: -193.700 Base-Backbone interact. energy: -0.785 local terms energy: -202.998967 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -479.522157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.522157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.522157 (E_RNA) where: Base-Base interactions energy: -320.508 where: short stacking energy: -145.648 Base-Backbone interact. energy: -0.927 local terms energy: -158.087310 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -379.936581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.936581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.936581 (E_RNA) where: Base-Base interactions energy: -230.649 where: short stacking energy: -122.458 Base-Backbone interact. energy: -1.493 local terms energy: -147.794499 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -298.018721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.018721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.018721 (E_RNA) where: Base-Base interactions energy: -170.096 where: short stacking energy: -94.625 Base-Backbone interact. energy: 1.120 local terms energy: -129.041966 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -814.898209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.898209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.898209 (E_RNA) where: Base-Base interactions energy: -567.309 where: short stacking energy: -249.103 Base-Backbone interact. energy: -0.209 local terms energy: -247.379709 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -68.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -794.499330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.499330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.499330 (E_RNA) where: Base-Base interactions energy: -549.538 where: short stacking energy: -231.724 Base-Backbone interact. energy: -0.934 local terms energy: -244.027346 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -51.938 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -63.413 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: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -722.272954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.272954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.272954 (E_RNA) where: Base-Base interactions energy: -489.360 where: short stacking energy: -236.293 Base-Backbone interact. energy: -0.820 local terms energy: -232.092993 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -68.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -751.456756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.456756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.456756 (E_RNA) where: Base-Base interactions energy: -526.431 where: short stacking energy: -244.772 Base-Backbone interact. energy: -0.422 local terms energy: -224.603864 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -70.482 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: 353 Temperature: 1.100000 Total energy: -696.595249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.595249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.595249 (E_RNA) where: Base-Base interactions energy: -479.227 where: short stacking energy: -214.358 Base-Backbone interact. energy: -0.371 local terms energy: -216.997335 where: bonds (distance) C4'-P energy: -39.276 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -56.188 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -660.861336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.861336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.861336 (E_RNA) where: Base-Base interactions energy: -447.264 where: short stacking energy: -195.939 Base-Backbone interact. energy: 1.937 local terms energy: -215.534298 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -50.783 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: 353 Temperature: 1.200000 Total energy: -611.188890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.188890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.188890 (E_RNA) where: Base-Base interactions energy: -408.320 where: short stacking energy: -191.448 Base-Backbone interact. energy: -0.951 local terms energy: -201.918372 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -53.625 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: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -398.491530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.491530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.491530 (E_RNA) where: Base-Base interactions energy: -232.712 where: short stacking energy: -116.130 Base-Backbone interact. energy: 2.170 local terms energy: -167.948820 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -399.516417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.516417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.516417 (E_RNA) where: Base-Base interactions energy: -221.703 where: short stacking energy: -115.905 Base-Backbone interact. energy: -1.142 local terms energy: -176.671522 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -320.912947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.912947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.912947 (E_RNA) where: Base-Base interactions energy: -190.521 where: short stacking energy: -112.042 Base-Backbone interact. energy: 0.553 local terms energy: -130.945110 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -823.310823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.310823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.310823 (E_RNA) where: Base-Base interactions energy: -572.090 where: short stacking energy: -246.891 Base-Backbone interact. energy: -0.800 local terms energy: -250.420401 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -73.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -783.951276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.951276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.951276 (E_RNA) where: Base-Base interactions energy: -536.502 where: short stacking energy: -226.483 Base-Backbone interact. energy: -2.113 local terms energy: -245.336124 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -64.737 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: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -743.965873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.965873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.965873 (E_RNA) where: Base-Base interactions energy: -518.804 where: short stacking energy: -245.682 Base-Backbone interact. energy: -0.608 local terms energy: -224.553382 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -66.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -723.630748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.630748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.630748 (E_RNA) where: Base-Base interactions energy: -491.256 where: short stacking energy: -221.403 Base-Backbone interact. energy: 1.912 local terms energy: -234.287028 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -694.755066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.755066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.755066 (E_RNA) where: Base-Base interactions energy: -471.513 where: short stacking energy: -208.746 Base-Backbone interact. energy: -2.060 local terms energy: -221.182027 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -58.292 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: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -645.283059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.283059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.283059 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -197.702 Base-Backbone interact. energy: 0.723 local terms energy: -212.013212 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -45.847 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: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -591.809716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.809716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.809716 (E_RNA) where: Base-Base interactions energy: -389.090 where: short stacking energy: -175.759 Base-Backbone interact. energy: -1.337 local terms energy: -201.382809 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -399.046338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.046338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.046338 (E_RNA) where: Base-Base interactions energy: -254.022 where: short stacking energy: -134.513 Base-Backbone interact. energy: 0.964 local terms energy: -145.988649 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -13.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -386.284842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.284842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.284842 (E_RNA) where: Base-Base interactions energy: -250.681 where: short stacking energy: -108.188 Base-Backbone interact. energy: -1.127 local terms energy: -134.477608 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -8.888 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: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -325.827686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.827686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.827686 (E_RNA) where: Base-Base interactions energy: -165.267 where: short stacking energy: -95.569 Base-Backbone interact. energy: -1.201 local terms energy: -159.359055 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -822.277361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.277361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.277361 (E_RNA) where: Base-Base interactions energy: -585.468 where: short stacking energy: -254.485 Base-Backbone interact. energy: -0.112 local terms energy: -236.696980 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -74.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -778.840216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.840216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.840216 (E_RNA) where: Base-Base interactions energy: -544.895 where: short stacking energy: -222.490 Base-Backbone interact. energy: -0.312 local terms energy: -233.633075 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -61.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -763.154810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.154810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.154810 (E_RNA) where: Base-Base interactions energy: -520.281 where: short stacking energy: -243.507 Base-Backbone interact. energy: -1.079 local terms energy: -241.795719 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -74.768 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: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -705.522130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.522130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.522130 (E_RNA) where: Base-Base interactions energy: -479.424 where: short stacking energy: -219.022 Base-Backbone interact. energy: 0.325 local terms energy: -226.423490 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -58.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -675.444480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.444480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.444480 (E_RNA) where: Base-Base interactions energy: -467.236 where: short stacking energy: -210.371 Base-Backbone interact. energy: -0.746 local terms energy: -207.462574 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -53.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -631.578529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.578529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.578529 (E_RNA) where: Base-Base interactions energy: -430.952 where: short stacking energy: -199.796 Base-Backbone interact. energy: -0.112 local terms energy: -200.515024 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -638.994683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.994683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.994683 (E_RNA) where: Base-Base interactions energy: -438.980 where: short stacking energy: -203.442 Base-Backbone interact. energy: -0.623 local terms energy: -199.391630 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -41.699 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -51.271 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: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -388.536058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.536058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.536058 (E_RNA) where: Base-Base interactions energy: -242.143 where: short stacking energy: -117.665 Base-Backbone interact. energy: 0.584 local terms energy: -146.977663 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -364.623003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.623003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.623003 (E_RNA) where: Base-Base interactions energy: -213.158 where: short stacking energy: -95.520 Base-Backbone interact. energy: -0.630 local terms energy: -150.835242 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -316.766550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.766550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.766550 (E_RNA) where: Base-Base interactions energy: -183.289 where: short stacking energy: -91.716 Base-Backbone interact. energy: 9.333 local terms energy: -142.810860 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -826.581482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.581482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.581482 (E_RNA) where: Base-Base interactions energy: -575.292 where: short stacking energy: -253.143 Base-Backbone interact. energy: -0.238 local terms energy: -251.051229 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -76.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -777.956673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.956673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.956673 (E_RNA) where: Base-Base interactions energy: -553.637 where: short stacking energy: -225.648 Base-Backbone interact. energy: -1.540 local terms energy: -222.779878 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -59.964 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: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -740.725216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.725216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.725216 (E_RNA) where: Base-Base interactions energy: -498.407 where: short stacking energy: -243.064 Base-Backbone interact. energy: -0.610 local terms energy: -241.707661 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -70.597 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: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -724.560055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.560055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.560055 (E_RNA) where: Base-Base interactions energy: -484.936 where: short stacking energy: -230.942 Base-Backbone interact. energy: -0.256 local terms energy: -239.367912 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -68.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -741.839191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.839191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.839191 (E_RNA) where: Base-Base interactions energy: -508.442 where: short stacking energy: -237.187 Base-Backbone interact. energy: -1.242 local terms energy: -232.155007 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -69.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -647.808998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.808998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.808998 (E_RNA) where: Base-Base interactions energy: -433.915 where: short stacking energy: -207.391 Base-Backbone interact. energy: -1.416 local terms energy: -212.478083 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -68.256 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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -617.321475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.321475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.321475 (E_RNA) where: Base-Base interactions energy: -423.690 where: short stacking energy: -185.130 Base-Backbone interact. energy: -1.349 local terms energy: -192.282246 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -18.973 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: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -416.733921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.733921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.733921 (E_RNA) where: Base-Base interactions energy: -252.121 where: short stacking energy: -114.449 Base-Backbone interact. energy: 2.818 local terms energy: -167.430231 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -366.514349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.514349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.514349 (E_RNA) where: Base-Base interactions energy: -229.207 where: short stacking energy: -103.143 Base-Backbone interact. energy: 0.231 local terms energy: -137.538598 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -10.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -344.380693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.380693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.380693 (E_RNA) where: Base-Base interactions energy: -204.933 where: short stacking energy: -113.135 Base-Backbone interact. energy: 0.228 local terms energy: -139.676145 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -823.532895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.532895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.532895 (E_RNA) where: Base-Base interactions energy: -578.586 where: short stacking energy: -243.030 Base-Backbone interact. energy: -1.024 local terms energy: -243.922011 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -66.524 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -781.080962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.080962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.080962 (E_RNA) where: Base-Base interactions energy: -548.768 where: short stacking energy: -218.900 Base-Backbone interact. energy: -1.954 local terms energy: -230.358558 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -61.043 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: 357 Temperature: 1.000000 Total energy: -745.139254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.139254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.139254 (E_RNA) where: Base-Base interactions energy: -507.042 where: short stacking energy: -249.473 Base-Backbone interact. energy: -1.051 local terms energy: -237.046148 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -71.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -712.009811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.009811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.009811 (E_RNA) where: Base-Base interactions energy: -493.246 where: short stacking energy: -212.794 Base-Backbone interact. energy: -0.821 local terms energy: -217.942596 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -62.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -720.078271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.078271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.078271 (E_RNA) where: Base-Base interactions energy: -505.406 where: short stacking energy: -221.102 Base-Backbone interact. energy: -0.367 local terms energy: -214.304959 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -30.074 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: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -627.462627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.462627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.462627 (E_RNA) where: Base-Base interactions energy: -411.411 where: short stacking energy: -191.583 Base-Backbone interact. energy: -1.145 local terms energy: -214.905999 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -550.419703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.419703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.419703 (E_RNA) where: Base-Base interactions energy: -365.027 where: short stacking energy: -162.245 Base-Backbone interact. energy: 0.704 local terms energy: -186.096238 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -417.435553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.435553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.435553 (E_RNA) where: Base-Base interactions energy: -247.165 where: short stacking energy: -124.668 Base-Backbone interact. energy: -0.665 local terms energy: -169.604825 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -23.125 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -384.419407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.419407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.419407 (E_RNA) where: Base-Base interactions energy: -220.205 where: short stacking energy: -110.283 Base-Backbone interact. energy: 0.519 local terms energy: -164.733431 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -381.555130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.555130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.555130 (E_RNA) where: Base-Base interactions energy: -237.600 where: short stacking energy: -128.268 Base-Backbone interact. energy: -0.476 local terms energy: -143.478538 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -819.960534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.960534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.960534 (E_RNA) where: Base-Base interactions energy: -576.026 where: short stacking energy: -257.882 Base-Backbone interact. energy: -0.182 local terms energy: -243.752913 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -68.825 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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -772.469563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.469563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.469563 (E_RNA) where: Base-Base interactions energy: -539.856 where: short stacking energy: -227.473 Base-Backbone interact. energy: 0.440 local terms energy: -233.053780 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -60.275 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: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -757.957581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.957581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.957581 (E_RNA) where: Base-Base interactions energy: -520.400 where: short stacking energy: -230.418 Base-Backbone interact. energy: -1.023 local terms energy: -236.534985 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -70.726 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: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -727.192843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.192843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.192843 (E_RNA) where: Base-Base interactions energy: -492.804 where: short stacking energy: -234.073 Base-Backbone interact. energy: -0.715 local terms energy: -233.674075 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -72.164 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: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -641.425497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.425497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.425497 (E_RNA) where: Base-Base interactions energy: -434.180 where: short stacking energy: -203.877 Base-Backbone interact. energy: 0.811 local terms energy: -208.056953 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -59.000 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: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -681.975025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.975025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.975025 (E_RNA) where: Base-Base interactions energy: -480.370 where: short stacking energy: -204.742 Base-Backbone interact. energy: 1.215 local terms energy: -202.819979 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -58.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -624.180044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.180044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.180044 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -195.058 Base-Backbone interact. energy: -0.518 local terms energy: -197.190629 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -54.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -407.550136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.550136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.550136 (E_RNA) where: Base-Base interactions energy: -246.311 where: short stacking energy: -127.168 Base-Backbone interact. energy: -0.120 local terms energy: -161.119065 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -31.478 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: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -400.242379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.242379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.242379 (E_RNA) where: Base-Base interactions energy: -245.426 where: short stacking energy: -116.258 Base-Backbone interact. energy: 0.176 local terms energy: -154.991796 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -350.376699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.376699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.376699 (E_RNA) where: Base-Base interactions energy: -204.092 where: short stacking energy: -95.773 Base-Backbone interact. energy: -0.717 local terms energy: -145.568394 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -818.659709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.659709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.659709 (E_RNA) where: Base-Base interactions energy: -576.410 where: short stacking energy: -246.071 Base-Backbone interact. energy: -0.129 local terms energy: -242.120917 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -64.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -781.035886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.035886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.035886 (E_RNA) where: Base-Base interactions energy: -550.688 where: short stacking energy: -234.875 Base-Backbone interact. energy: 0.252 local terms energy: -230.599881 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -738.256486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.256486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.256486 (E_RNA) where: Base-Base interactions energy: -509.536 where: short stacking energy: -232.432 Base-Backbone interact. energy: -0.678 local terms energy: -228.042050 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -62.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -732.900009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.900009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.900009 (E_RNA) where: Base-Base interactions energy: -489.972 where: short stacking energy: -231.611 Base-Backbone interact. energy: -0.871 local terms energy: -242.056487 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -68.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -649.560221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.560221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.560221 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -203.078 Base-Backbone interact. energy: 0.420 local terms energy: -211.890201 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -662.553321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.553321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.553321 (E_RNA) where: Base-Base interactions energy: -451.783 where: short stacking energy: -204.592 Base-Backbone interact. energy: -0.872 local terms energy: -209.898971 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -634.910718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.910718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.910718 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -181.368 Base-Backbone interact. energy: -0.448 local terms energy: -198.011966 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -386.530568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.530568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.530568 (E_RNA) where: Base-Base interactions energy: -239.183 where: short stacking energy: -115.232 Base-Backbone interact. energy: -0.721 local terms energy: -146.626604 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -365.357164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.357164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.357164 (E_RNA) where: Base-Base interactions energy: -206.866 where: short stacking energy: -100.021 Base-Backbone interact. energy: 1.452 local terms energy: -159.942355 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -5.664 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: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -357.270250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.270250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.270250 (E_RNA) where: Base-Base interactions energy: -211.759 where: short stacking energy: -113.876 Base-Backbone interact. energy: -2.585 local terms energy: -142.926212 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -9.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -813.952218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.952218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.952218 (E_RNA) where: Base-Base interactions energy: -572.457 where: short stacking energy: -254.142 Base-Backbone interact. energy: -0.539 local terms energy: -240.956331 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -39.712 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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -772.235506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.235506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.235506 (E_RNA) where: Base-Base interactions energy: -547.607 where: short stacking energy: -228.876 Base-Backbone interact. energy: -1.011 local terms energy: -223.618254 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -53.125 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -60.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -744.010771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.010771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.010771 (E_RNA) where: Base-Base interactions energy: -502.544 where: short stacking energy: -240.980 Base-Backbone interact. energy: -0.679 local terms energy: -240.787744 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -68.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -729.661141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.661141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.661141 (E_RNA) where: Base-Base interactions energy: -504.552 where: short stacking energy: -232.964 Base-Backbone interact. energy: -1.021 local terms energy: -224.087433 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -66.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -670.059925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.059925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.059925 (E_RNA) where: Base-Base interactions energy: -461.279 where: short stacking energy: -199.457 Base-Backbone interact. energy: -0.914 local terms energy: -207.867585 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -55.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -669.893945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.893945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.893945 (E_RNA) where: Base-Base interactions energy: -449.435 where: short stacking energy: -210.897 Base-Backbone interact. energy: -0.408 local terms energy: -220.051672 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -61.162 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: 360 Temperature: 1.200000 Total energy: -638.405800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.405800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.405800 (E_RNA) where: Base-Base interactions energy: -428.382 where: short stacking energy: -177.837 Base-Backbone interact. energy: 2.207 local terms energy: -212.230262 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -440.891236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.891236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.891236 (E_RNA) where: Base-Base interactions energy: -268.974 where: short stacking energy: -121.772 Base-Backbone interact. energy: 0.128 local terms energy: -172.045092 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -387.138735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.138735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.138735 (E_RNA) where: Base-Base interactions energy: -249.593 where: short stacking energy: -123.070 Base-Backbone interact. energy: 4.530 local terms energy: -142.075055 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -380.192676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.192676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.192676 (E_RNA) where: Base-Base interactions energy: -220.618 where: short stacking energy: -115.824 Base-Backbone interact. energy: -0.396 local terms energy: -159.178661 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -827.715052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.715052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.715052 (E_RNA) where: Base-Base interactions energy: -577.965 where: short stacking energy: -250.127 Base-Backbone interact. energy: -0.761 local terms energy: -248.988845 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -38.460 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: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -765.156602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.156602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.156602 (E_RNA) where: Base-Base interactions energy: -547.629 where: short stacking energy: -220.312 Base-Backbone interact. energy: -0.885 local terms energy: -216.642433 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -55.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -759.854550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.854550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.854550 (E_RNA) where: Base-Base interactions energy: -513.475 where: short stacking energy: -243.363 Base-Backbone interact. energy: -0.129 local terms energy: -246.250850 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -68.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -703.905377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.905377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.905377 (E_RNA) where: Base-Base interactions energy: -498.474 where: short stacking energy: -214.092 Base-Backbone interact. energy: 0.376 local terms energy: -205.807767 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -55.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -679.814308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.814308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.814308 (E_RNA) where: Base-Base interactions energy: -451.362 where: short stacking energy: -209.836 Base-Backbone interact. energy: -1.419 local terms energy: -227.033720 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -58.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -697.444062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.444062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.444062 (E_RNA) where: Base-Base interactions energy: -476.684 where: short stacking energy: -224.246 Base-Backbone interact. energy: -0.873 local terms energy: -219.887375 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -58.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -617.512249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.512249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.512249 (E_RNA) where: Base-Base interactions energy: -425.374 where: short stacking energy: -190.713 Base-Backbone interact. energy: -1.179 local terms energy: -190.959134 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -411.191494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.191494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.191494 (E_RNA) where: Base-Base interactions energy: -237.511 where: short stacking energy: -133.289 Base-Backbone interact. energy: 0.048 local terms energy: -173.727913 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -31.962 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: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -392.626423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.626423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.626423 (E_RNA) where: Base-Base interactions energy: -230.308 where: short stacking energy: -128.708 Base-Backbone interact. energy: -0.905 local terms energy: -161.413699 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -31.365 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: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -388.787206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.787206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.787206 (E_RNA) where: Base-Base interactions energy: -249.558 where: short stacking energy: -104.674 Base-Backbone interact. energy: -0.384 local terms energy: -138.845475 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -832.441910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.441910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.441910 (E_RNA) where: Base-Base interactions energy: -574.351 where: short stacking energy: -247.214 Base-Backbone interact. energy: -0.547 local terms energy: -257.543721 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -74.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -777.219395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.219395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.219395 (E_RNA) where: Base-Base interactions energy: -546.292 where: short stacking energy: -226.175 Base-Backbone interact. energy: -0.753 local terms energy: -230.174347 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -59.624 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: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -751.859600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.859600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.859600 (E_RNA) where: Base-Base interactions energy: -528.503 where: short stacking energy: -233.010 Base-Backbone interact. energy: -0.597 local terms energy: -222.759506 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -62.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -715.540627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.540627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.540627 (E_RNA) where: Base-Base interactions energy: -488.816 where: short stacking energy: -213.058 Base-Backbone interact. energy: -1.496 local terms energy: -225.228086 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -64.513 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: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -688.302983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.302983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.302983 (E_RNA) where: Base-Base interactions energy: -469.161 where: short stacking energy: -210.582 Base-Backbone interact. energy: 1.333 local terms energy: -220.474548 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -55.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -641.537912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.537912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.537912 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -185.272 Base-Backbone interact. energy: -1.170 local terms energy: -204.529602 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -607.730024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.730024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.730024 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -182.274 Base-Backbone interact. energy: -0.533 local terms energy: -199.301837 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -383.309790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.309790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.309790 (E_RNA) where: Base-Base interactions energy: -228.021 where: short stacking energy: -139.520 Base-Backbone interact. energy: -0.445 local terms energy: -154.843778 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -27.048 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: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -460.745262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.745262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.745262 (E_RNA) where: Base-Base interactions energy: -295.404 where: short stacking energy: -130.312 Base-Backbone interact. energy: -0.701 local terms energy: -164.640811 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -350.675589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.675589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.675589 (E_RNA) where: Base-Base interactions energy: -216.266 where: short stacking energy: -115.437 Base-Backbone interact. energy: 3.365 local terms energy: -137.774121 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -838.418699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.418699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.418699 (E_RNA) where: Base-Base interactions energy: -581.281 where: short stacking energy: -241.795 Base-Backbone interact. energy: -0.434 local terms energy: -256.703301 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -70.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -762.310158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.310158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.310158 (E_RNA) where: Base-Base interactions energy: -540.327 where: short stacking energy: -223.469 Base-Backbone interact. energy: 0.549 local terms energy: -222.532458 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -60.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -758.896573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.896573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.896573 (E_RNA) where: Base-Base interactions energy: -518.943 where: short stacking energy: -249.713 Base-Backbone interact. energy: -1.118 local terms energy: -238.835405 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -71.766 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -705.850510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.850510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.850510 (E_RNA) where: Base-Base interactions energy: -486.662 where: short stacking energy: -224.454 Base-Backbone interact. energy: 1.087 local terms energy: -220.275510 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -61.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -695.735563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.735563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.735563 (E_RNA) where: Base-Base interactions energy: -476.730 where: short stacking energy: -222.010 Base-Backbone interact. energy: -0.252 local terms energy: -218.754032 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -64.279 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: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -657.864949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.864949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.864949 (E_RNA) where: Base-Base interactions energy: -466.403 where: short stacking energy: -212.956 Base-Backbone interact. energy: -0.298 local terms energy: -191.163726 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -26.808 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: 363 Temperature: 1.200000 Total energy: -622.282718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.282718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.282718 (E_RNA) where: Base-Base interactions energy: -408.285 where: short stacking energy: -195.790 Base-Backbone interact. energy: -0.477 local terms energy: -213.520876 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -63.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -478.444863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.444863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.444863 (E_RNA) where: Base-Base interactions energy: -318.033 where: short stacking energy: -134.290 Base-Backbone interact. energy: -0.845 local terms energy: -159.567191 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -377.890993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.890993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.890993 (E_RNA) where: Base-Base interactions energy: -222.492 where: short stacking energy: -113.054 Base-Backbone interact. energy: 4.608 local terms energy: -160.006973 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -14.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -365.391947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.391947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.391947 (E_RNA) where: Base-Base interactions energy: -219.967 where: short stacking energy: -112.080 Base-Backbone interact. energy: 2.120 local terms energy: -147.545485 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -828.546770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.546770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.546770 (E_RNA) where: Base-Base interactions energy: -571.285 where: short stacking energy: -247.961 Base-Backbone interact. energy: -1.258 local terms energy: -256.003844 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -72.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -763.630578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.630578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.630578 (E_RNA) where: Base-Base interactions energy: -538.586 where: short stacking energy: -223.136 Base-Backbone interact. energy: -0.559 local terms energy: -224.484907 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -758.099234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.099234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.099234 (E_RNA) where: Base-Base interactions energy: -528.958 where: short stacking energy: -234.275 Base-Backbone interact. energy: 0.672 local terms energy: -229.814152 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -67.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -709.923723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.923723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.923723 (E_RNA) where: Base-Base interactions energy: -479.716 where: short stacking energy: -226.436 Base-Backbone interact. energy: -1.854 local terms energy: -228.353711 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -702.168912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.168912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.168912 (E_RNA) where: Base-Base interactions energy: -472.015 where: short stacking energy: -205.283 Base-Backbone interact. energy: -0.014 local terms energy: -230.139818 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -689.096986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.096986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.096986 (E_RNA) where: Base-Base interactions energy: -456.500 where: short stacking energy: -214.290 Base-Backbone interact. energy: -1.128 local terms energy: -231.468280 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -61.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -632.142491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.142491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.142491 (E_RNA) where: Base-Base interactions energy: -410.979 where: short stacking energy: -202.595 Base-Backbone interact. energy: -0.528 local terms energy: -220.634895 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -64.210 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: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -483.464244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.464244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.464244 (E_RNA) where: Base-Base interactions energy: -313.411 where: short stacking energy: -131.241 Base-Backbone interact. energy: -1.681 local terms energy: -168.372161 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -358.602379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.602379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.602379 (E_RNA) where: Base-Base interactions energy: -209.015 where: short stacking energy: -111.838 Base-Backbone interact. energy: 0.315 local terms energy: -149.902202 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -12.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -366.019492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.019492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.019492 (E_RNA) where: Base-Base interactions energy: -215.945 where: short stacking energy: -103.397 Base-Backbone interact. energy: -0.288 local terms energy: -149.787086 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -834.961721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.961721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.961721 (E_RNA) where: Base-Base interactions energy: -583.625 where: short stacking energy: -248.793 Base-Backbone interact. energy: -0.356 local terms energy: -250.980885 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -67.793 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: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -773.128601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.128601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.128601 (E_RNA) where: Base-Base interactions energy: -548.182 where: short stacking energy: -216.420 Base-Backbone interact. energy: -0.385 local terms energy: -224.561454 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -56.699 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -788.905050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.905050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.905050 (E_RNA) where: Base-Base interactions energy: -552.685 where: short stacking energy: -235.604 Base-Backbone interact. energy: 0.410 local terms energy: -236.629626 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -67.015 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: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -718.137067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.137067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.137067 (E_RNA) where: Base-Base interactions energy: -492.218 where: short stacking energy: -229.480 Base-Backbone interact. energy: 1.711 local terms energy: -227.629788 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -68.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -707.275338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.275338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.275338 (E_RNA) where: Base-Base interactions energy: -490.330 where: short stacking energy: -210.878 Base-Backbone interact. energy: -0.821 local terms energy: -216.123830 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -54.165 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: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -674.799631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.799631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.799631 (E_RNA) where: Base-Base interactions energy: -465.807 where: short stacking energy: -215.188 Base-Backbone interact. energy: -0.320 local terms energy: -208.672139 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -625.463627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.463627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.463627 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -211.365 Base-Backbone interact. energy: -0.037 local terms energy: -207.734232 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -33.693 tors. eta vs tors. theta energy: -58.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -479.562755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.562755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.562755 (E_RNA) where: Base-Base interactions energy: -301.863 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.642 local terms energy: -177.058409 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -415.886525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.886525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.886525 (E_RNA) where: Base-Base interactions energy: -254.228 where: short stacking energy: -126.465 Base-Backbone interact. energy: 3.033 local terms energy: -164.691850 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -376.723883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.723883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.723883 (E_RNA) where: Base-Base interactions energy: -228.416 where: short stacking energy: -127.351 Base-Backbone interact. energy: -0.798 local terms energy: -147.509752 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -829.773149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.773149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.773149 (E_RNA) where: Base-Base interactions energy: -580.622 where: short stacking energy: -258.199 Base-Backbone interact. energy: -0.938 local terms energy: -248.213181 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -72.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -776.976917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.976917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.976917 (E_RNA) where: Base-Base interactions energy: -534.366 where: short stacking energy: -230.967 Base-Backbone interact. energy: -1.055 local terms energy: -241.556288 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -58.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -783.420361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.420361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.420361 (E_RNA) where: Base-Base interactions energy: -546.986 where: short stacking energy: -254.429 Base-Backbone interact. energy: -0.225 local terms energy: -236.209149 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -71.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -728.515966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.515966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.515966 (E_RNA) where: Base-Base interactions energy: -496.798 where: short stacking energy: -236.828 Base-Backbone interact. energy: 0.055 local terms energy: -231.772992 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -57.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -692.673010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.673010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.673010 (E_RNA) where: Base-Base interactions energy: -483.863 where: short stacking energy: -205.042 Base-Backbone interact. energy: 3.629 local terms energy: -212.438737 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -53.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -680.745458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.745458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.745458 (E_RNA) where: Base-Base interactions energy: -471.504 where: short stacking energy: -210.705 Base-Backbone interact. energy: 1.454 local terms energy: -210.695654 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -55.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -602.516806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.516806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.516806 (E_RNA) where: Base-Base interactions energy: -396.538 where: short stacking energy: -186.938 Base-Backbone interact. energy: -0.229 local terms energy: -205.749413 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -54.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -507.111484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.111484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.111484 (E_RNA) where: Base-Base interactions energy: -332.713 where: short stacking energy: -145.966 Base-Backbone interact. energy: -0.695 local terms energy: -173.703168 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -429.424847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.424847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.424847 (E_RNA) where: Base-Base interactions energy: -265.852 where: short stacking energy: -120.695 Base-Backbone interact. energy: 0.973 local terms energy: -164.545431 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -387.483870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.483870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.483870 (E_RNA) where: Base-Base interactions energy: -242.111 where: short stacking energy: -110.501 Base-Backbone interact. energy: -0.223 local terms energy: -145.149204 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -829.678930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.678930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.678930 (E_RNA) where: Base-Base interactions energy: -586.806 where: short stacking energy: -252.833 Base-Backbone interact. energy: 2.543 local terms energy: -245.415479 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -71.143 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: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -791.594601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.594601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.594601 (E_RNA) where: Base-Base interactions energy: -549.911 where: short stacking energy: -234.666 Base-Backbone interact. energy: -1.037 local terms energy: -240.647213 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -64.883 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: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -766.947857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.947857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.947857 (E_RNA) where: Base-Base interactions energy: -545.160 where: short stacking energy: -225.183 Base-Backbone interact. energy: -0.327 local terms energy: -221.461026 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -60.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -715.044177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.044177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.044177 (E_RNA) where: Base-Base interactions energy: -492.904 where: short stacking energy: -218.421 Base-Backbone interact. energy: -0.303 local terms energy: -221.836463 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -61.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -690.643759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.643759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.643759 (E_RNA) where: Base-Base interactions energy: -467.010 where: short stacking energy: -216.844 Base-Backbone interact. energy: -0.972 local terms energy: -222.660965 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -699.137395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.137395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.137395 (E_RNA) where: Base-Base interactions energy: -496.869 where: short stacking energy: -216.460 Base-Backbone interact. energy: -0.456 local terms energy: -201.811805 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -34.727 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -28.467 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: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -591.804953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.804953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.804953 (E_RNA) where: Base-Base interactions energy: -385.002 where: short stacking energy: -183.851 Base-Backbone interact. energy: -0.976 local terms energy: -205.826417 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -55.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -486.864562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.864562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.864562 (E_RNA) where: Base-Base interactions energy: -315.023 where: short stacking energy: -143.214 Base-Backbone interact. energy: -0.190 local terms energy: -171.651665 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -29.571 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: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -382.929862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.929862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.929862 (E_RNA) where: Base-Base interactions energy: -253.590 where: short stacking energy: -124.221 Base-Backbone interact. energy: -0.735 local terms energy: -128.605540 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -362.307031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.307031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.307031 (E_RNA) where: Base-Base interactions energy: -218.033 where: short stacking energy: -101.665 Base-Backbone interact. energy: -1.275 local terms energy: -142.998836 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -13.469 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: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -825.871714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.871714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.871714 (E_RNA) where: Base-Base interactions energy: -584.373 where: short stacking energy: -253.807 Base-Backbone interact. energy: -0.599 local terms energy: -240.899664 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -72.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -785.022906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.022906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.022906 (E_RNA) where: Base-Base interactions energy: -542.842 where: short stacking energy: -235.797 Base-Backbone interact. energy: -0.765 local terms energy: -241.415679 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -64.304 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: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -775.324464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.324464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.324464 (E_RNA) where: Base-Base interactions energy: -551.731 where: short stacking energy: -224.115 Base-Backbone interact. energy: -1.331 local terms energy: -222.262998 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -55.393 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: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -706.342704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.342704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.342704 (E_RNA) where: Base-Base interactions energy: -480.458 where: short stacking energy: -228.152 Base-Backbone interact. energy: -0.208 local terms energy: -225.676026 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -58.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -703.585433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.585433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.585433 (E_RNA) where: Base-Base interactions energy: -479.288 where: short stacking energy: -205.429 Base-Backbone interact. energy: 2.799 local terms energy: -227.095806 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -63.932 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: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -713.786966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.786966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.786966 (E_RNA) where: Base-Base interactions energy: -482.594 where: short stacking energy: -217.971 Base-Backbone interact. energy: -0.050 local terms energy: -231.142987 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -64.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -606.347536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.347536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.347536 (E_RNA) where: Base-Base interactions energy: -404.193 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.155 local terms energy: -201.998957 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -53.538 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: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -504.519966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.519966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.519966 (E_RNA) where: Base-Base interactions energy: -332.239 where: short stacking energy: -144.209 Base-Backbone interact. energy: 0.428 local terms energy: -172.708926 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -438.958419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.958419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.958419 (E_RNA) where: Base-Base interactions energy: -264.140 where: short stacking energy: -122.455 Base-Backbone interact. energy: -1.524 local terms energy: -173.294794 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -373.136711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.136711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.136711 (E_RNA) where: Base-Base interactions energy: -231.044 where: short stacking energy: -107.232 Base-Backbone interact. energy: -1.050 local terms energy: -141.043353 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: 0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -817.965423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.965423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.965423 (E_RNA) where: Base-Base interactions energy: -574.757 where: short stacking energy: -250.919 Base-Backbone interact. energy: -0.522 local terms energy: -242.685623 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -72.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -785.381890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.381890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.381890 (E_RNA) where: Base-Base interactions energy: -560.657 where: short stacking energy: -222.448 Base-Backbone interact. energy: 0.668 local terms energy: -225.393246 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -766.960003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.960003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.960003 (E_RNA) where: Base-Base interactions energy: -537.978 where: short stacking energy: -234.144 Base-Backbone interact. energy: -0.802 local terms energy: -228.180100 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -691.072214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.072214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.072214 (E_RNA) where: Base-Base interactions energy: -472.351 where: short stacking energy: -217.019 Base-Backbone interact. energy: -0.068 local terms energy: -218.653128 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -61.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -690.121284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.121284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.121284 (E_RNA) where: Base-Base interactions energy: -487.395 where: short stacking energy: -215.475 Base-Backbone interact. energy: -0.493 local terms energy: -202.233076 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -49.445 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: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -684.945574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.945574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.945574 (E_RNA) where: Base-Base interactions energy: -465.210 where: short stacking energy: -204.078 Base-Backbone interact. energy: 1.321 local terms energy: -221.057253 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -25.517 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -609.613970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.613970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.613970 (E_RNA) where: Base-Base interactions energy: -405.938 where: short stacking energy: -191.178 Base-Backbone interact. energy: 0.099 local terms energy: -203.774672 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -30.684 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: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -478.825009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.825009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.825009 (E_RNA) where: Base-Base interactions energy: -328.525 where: short stacking energy: -143.843 Base-Backbone interact. energy: 0.745 local terms energy: -151.044778 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -20.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -387.829999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.829999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.829999 (E_RNA) where: Base-Base interactions energy: -218.923 where: short stacking energy: -108.925 Base-Backbone interact. energy: -0.329 local terms energy: -168.578293 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -15.790 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: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -367.389565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.389565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.389565 (E_RNA) where: Base-Base interactions energy: -219.917 where: short stacking energy: -101.673 Base-Backbone interact. energy: -0.862 local terms energy: -146.610585 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -827.201603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.201603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.201603 (E_RNA) where: Base-Base interactions energy: -580.396 where: short stacking energy: -254.357 Base-Backbone interact. energy: -0.422 local terms energy: -246.383881 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -73.056 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: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -779.531876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.531876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.531876 (E_RNA) where: Base-Base interactions energy: -564.474 where: short stacking energy: -228.679 Base-Backbone interact. energy: -0.865 local terms energy: -214.192709 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -59.699 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: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -777.650443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.650443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.650443 (E_RNA) where: Base-Base interactions energy: -543.834 where: short stacking energy: -231.776 Base-Backbone interact. energy: -0.657 local terms energy: -233.160024 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -64.539 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: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -731.470650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.470650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.470650 (E_RNA) where: Base-Base interactions energy: -506.584 where: short stacking energy: -238.497 Base-Backbone interact. energy: -0.247 local terms energy: -224.639195 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -696.301945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.301945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.301945 (E_RNA) where: Base-Base interactions energy: -480.505 where: short stacking energy: -209.835 Base-Backbone interact. energy: 0.461 local terms energy: -216.258332 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -57.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -677.264728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.264728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.264728 (E_RNA) where: Base-Base interactions energy: -479.607 where: short stacking energy: -219.007 Base-Backbone interact. energy: -0.425 local terms energy: -197.231927 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -54.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -625.119139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.119139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.119139 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -206.979 Base-Backbone interact. energy: -2.013 local terms energy: -188.808037 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -58.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -491.542518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.542518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.542518 (E_RNA) where: Base-Base interactions energy: -318.729 where: short stacking energy: -132.298 Base-Backbone interact. energy: -0.924 local terms energy: -171.888685 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -397.696602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.696602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.696602 (E_RNA) where: Base-Base interactions energy: -243.523 where: short stacking energy: -119.715 Base-Backbone interact. energy: -1.022 local terms energy: -153.152453 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -15.574 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: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -366.345308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.345308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.345308 (E_RNA) where: Base-Base interactions energy: -223.320 where: short stacking energy: -99.457 Base-Backbone interact. energy: -0.444 local terms energy: -142.581533 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -14.006 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: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -818.202245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.202245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.202245 (E_RNA) where: Base-Base interactions energy: -574.874 where: short stacking energy: -250.174 Base-Backbone interact. energy: 0.331 local terms energy: -243.659237 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -73.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -793.320676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.320676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.320676 (E_RNA) where: Base-Base interactions energy: -540.751 where: short stacking energy: -249.012 Base-Backbone interact. energy: -1.131 local terms energy: -251.438182 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -68.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -755.350287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.350287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.350287 (E_RNA) where: Base-Base interactions energy: -541.659 where: short stacking energy: -220.102 Base-Backbone interact. energy: -0.736 local terms energy: -212.955408 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -53.482 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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -726.286567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.286567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.286567 (E_RNA) where: Base-Base interactions energy: -500.936 where: short stacking energy: -218.945 Base-Backbone interact. energy: -1.379 local terms energy: -223.971456 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -60.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -692.555012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.555012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.555012 (E_RNA) where: Base-Base interactions energy: -464.922 where: short stacking energy: -205.186 Base-Backbone interact. energy: -0.765 local terms energy: -226.867306 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -59.186 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: 371 Temperature: 1.150000 Total energy: -678.507526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.507526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.507526 (E_RNA) where: Base-Base interactions energy: -471.776 where: short stacking energy: -212.211 Base-Backbone interact. energy: 0.566 local terms energy: -207.297688 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -638.751859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.751859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.751859 (E_RNA) where: Base-Base interactions energy: -429.177 where: short stacking energy: -199.016 Base-Backbone interact. energy: -0.360 local terms energy: -209.214948 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -56.769 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: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -542.885390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.885390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.885390 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.153 local terms energy: -174.345598 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -377.950785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.950785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.950785 (E_RNA) where: Base-Base interactions energy: -218.999 where: short stacking energy: -111.939 Base-Backbone interact. energy: 1.172 local terms energy: -160.123246 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -349.282978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.282978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.282978 (E_RNA) where: Base-Base interactions energy: -196.899 where: short stacking energy: -85.306 Base-Backbone interact. energy: -0.490 local terms energy: -151.894294 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -819.140900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.140900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.140900 (E_RNA) where: Base-Base interactions energy: -579.671 where: short stacking energy: -256.878 Base-Backbone interact. energy: -0.140 local terms energy: -239.330596 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -75.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -778.751814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.751814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.751814 (E_RNA) where: Base-Base interactions energy: -543.434 where: short stacking energy: -241.376 Base-Backbone interact. energy: -0.630 local terms energy: -234.687995 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -63.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -758.264853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.264853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.264853 (E_RNA) where: Base-Base interactions energy: -519.070 where: short stacking energy: -237.766 Base-Backbone interact. energy: -1.204 local terms energy: -237.991410 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -69.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -736.206809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.206809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.206809 (E_RNA) where: Base-Base interactions energy: -536.851 where: short stacking energy: -215.632 Base-Backbone interact. energy: -0.110 local terms energy: -199.246115 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -680.819324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.819324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.819324 (E_RNA) where: Base-Base interactions energy: -471.990 where: short stacking energy: -206.116 Base-Backbone interact. energy: -0.313 local terms energy: -208.516288 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -55.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -680.557175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.557175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.557175 (E_RNA) where: Base-Base interactions energy: -464.373 where: short stacking energy: -201.356 Base-Backbone interact. energy: -0.440 local terms energy: -215.744250 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -60.779 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: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -538.098078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.098078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.098078 (E_RNA) where: Base-Base interactions energy: -361.127 where: short stacking energy: -151.411 Base-Backbone interact. energy: -0.972 local terms energy: -175.998518 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -584.057141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.057141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.057141 (E_RNA) where: Base-Base interactions energy: -388.466 where: short stacking energy: -178.553 Base-Backbone interact. energy: -0.645 local terms energy: -194.945474 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -357.110035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.110035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.110035 (E_RNA) where: Base-Base interactions energy: -201.092 where: short stacking energy: -89.271 Base-Backbone interact. energy: -1.353 local terms energy: -154.665147 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -12.939 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: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -358.461959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.461959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.461959 (E_RNA) where: Base-Base interactions energy: -213.670 where: short stacking energy: -108.743 Base-Backbone interact. energy: -0.906 local terms energy: -143.885586 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -817.326839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.326839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.326839 (E_RNA) where: Base-Base interactions energy: -570.973 where: short stacking energy: -246.109 Base-Backbone interact. energy: -0.496 local terms energy: -245.857960 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -72.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -784.227058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.227058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.227058 (E_RNA) where: Base-Base interactions energy: -541.233 where: short stacking energy: -239.466 Base-Backbone interact. energy: -0.116 local terms energy: -242.877776 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -65.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -743.571847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.571847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.571847 (E_RNA) where: Base-Base interactions energy: -519.139 where: short stacking energy: -224.588 Base-Backbone interact. energy: -0.484 local terms energy: -223.949237 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -33.692 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: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -742.103520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.103520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.103520 (E_RNA) where: Base-Base interactions energy: -511.766 where: short stacking energy: -203.135 Base-Backbone interact. energy: -0.991 local terms energy: -229.346880 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -50.418 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -58.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -698.597294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.597294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.597294 (E_RNA) where: Base-Base interactions energy: -468.464 where: short stacking energy: -204.323 Base-Backbone interact. energy: -0.463 local terms energy: -229.670322 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -66.443 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: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -673.619913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.619913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.619913 (E_RNA) where: Base-Base interactions energy: -453.955 where: short stacking energy: -212.022 Base-Backbone interact. energy: 0.511 local terms energy: -220.176416 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -56.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -547.526889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.526889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.526889 (E_RNA) where: Base-Base interactions energy: -369.394 where: short stacking energy: -157.477 Base-Backbone interact. energy: -1.056 local terms energy: -177.076607 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -599.556297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.556297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.556297 (E_RNA) where: Base-Base interactions energy: -394.828 where: short stacking energy: -185.969 Base-Backbone interact. energy: 0.360 local terms energy: -205.088161 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -49.309 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: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -340.233968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.233968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.233968 (E_RNA) where: Base-Base interactions energy: -188.579 where: short stacking energy: -92.975 Base-Backbone interact. energy: -0.408 local terms energy: -151.247017 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -8.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -355.368221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.368221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.368221 (E_RNA) where: Base-Base interactions energy: -218.503 where: short stacking energy: -96.846 Base-Backbone interact. energy: 0.336 local terms energy: -137.201544 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -18.738 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: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -835.165352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.165352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.165352 (E_RNA) where: Base-Base interactions energy: -574.885 where: short stacking energy: -253.692 Base-Backbone interact. energy: -0.761 local terms energy: -259.519485 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -77.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -790.954108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.954108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.954108 (E_RNA) where: Base-Base interactions energy: -549.212 where: short stacking energy: -247.743 Base-Backbone interact. energy: -0.130 local terms energy: -241.611689 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -67.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -768.703669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.703669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.703669 (E_RNA) where: Base-Base interactions energy: -552.174 where: short stacking energy: -232.894 Base-Backbone interact. energy: 0.128 local terms energy: -216.658099 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -744.613657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.613657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.613657 (E_RNA) where: Base-Base interactions energy: -518.355 where: short stacking energy: -216.191 Base-Backbone interact. energy: -1.975 local terms energy: -224.282843 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -58.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -701.619133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.619133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.619133 (E_RNA) where: Base-Base interactions energy: -467.541 where: short stacking energy: -205.195 Base-Backbone interact. energy: -0.291 local terms energy: -233.787342 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -66.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -670.475400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.475400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.475400 (E_RNA) where: Base-Base interactions energy: -464.795 where: short stacking energy: -220.361 Base-Backbone interact. energy: 2.714 local terms energy: -208.394009 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -66.664 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: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -622.040746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.040746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.040746 (E_RNA) where: Base-Base interactions energy: -415.535 where: short stacking energy: -197.558 Base-Backbone interact. energy: 0.302 local terms energy: -206.808190 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -499.342739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.342739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.342739 (E_RNA) where: Base-Base interactions energy: -328.130 where: short stacking energy: -151.278 Base-Backbone interact. energy: 0.515 local terms energy: -171.728078 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -367.602628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.602628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.602628 (E_RNA) where: Base-Base interactions energy: -215.440 where: short stacking energy: -101.712 Base-Backbone interact. energy: 1.547 local terms energy: -153.709373 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -366.372224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.372224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.372224 (E_RNA) where: Base-Base interactions energy: -215.349 where: short stacking energy: -115.025 Base-Backbone interact. energy: -0.684 local terms energy: -150.339712 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -28.476 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -817.865128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.865128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.865128 (E_RNA) where: Base-Base interactions energy: -575.152 where: short stacking energy: -252.009 Base-Backbone interact. energy: -0.113 local terms energy: -242.600154 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -37.842 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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -780.102684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.102684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.102684 (E_RNA) where: Base-Base interactions energy: -563.279 where: short stacking energy: -220.422 Base-Backbone interact. energy: -1.024 local terms energy: -215.799081 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -756.703914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.703914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.703914 (E_RNA) where: Base-Base interactions energy: -535.736 where: short stacking energy: -225.935 Base-Backbone interact. energy: -0.202 local terms energy: -220.766007 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -26.811 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: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -766.567955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.567955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.567955 (E_RNA) where: Base-Base interactions energy: -533.764 where: short stacking energy: -215.430 Base-Backbone interact. energy: -0.699 local terms energy: -232.104767 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -63.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -692.648372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.648372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.648372 (E_RNA) where: Base-Base interactions energy: -477.425 where: short stacking energy: -222.105 Base-Backbone interact. energy: -0.194 local terms energy: -215.029561 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -62.695 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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -660.922852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.922852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.922852 (E_RNA) where: Base-Base interactions energy: -469.110 where: short stacking energy: -198.003 Base-Backbone interact. energy: -0.152 local terms energy: -191.660959 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -47.408 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: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -654.550430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.550430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.550430 (E_RNA) where: Base-Base interactions energy: -454.404 where: short stacking energy: -197.804 Base-Backbone interact. energy: 0.928 local terms energy: -201.073864 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -507.099876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.099876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.099876 (E_RNA) where: Base-Base interactions energy: -330.257 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.492 local terms energy: -176.351055 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -408.226992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.226992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.226992 (E_RNA) where: Base-Base interactions energy: -246.251 where: short stacking energy: -138.593 Base-Backbone interact. energy: -0.049 local terms energy: -161.926222 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -367.459172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.459172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.459172 (E_RNA) where: Base-Base interactions energy: -216.012 where: short stacking energy: -108.119 Base-Backbone interact. energy: -0.478 local terms energy: -150.968612 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -15.449 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: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -829.721598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.721598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.721598 (E_RNA) where: Base-Base interactions energy: -571.993 where: short stacking energy: -245.356 Base-Backbone interact. energy: -0.879 local terms energy: -256.849651 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -77.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -768.556332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.556332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.556332 (E_RNA) where: Base-Base interactions energy: -552.871 where: short stacking energy: -226.510 Base-Backbone interact. energy: -0.568 local terms energy: -215.118217 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -64.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -760.504935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.504935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.504935 (E_RNA) where: Base-Base interactions energy: -512.791 where: short stacking energy: -238.077 Base-Backbone interact. energy: -0.094 local terms energy: -247.620048 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -69.374 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: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -733.660618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.660618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.660618 (E_RNA) where: Base-Base interactions energy: -505.585 where: short stacking energy: -201.154 Base-Backbone interact. energy: -0.790 local terms energy: -227.285354 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -700.627930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.627930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.627930 (E_RNA) where: Base-Base interactions energy: -472.418 where: short stacking energy: -211.945 Base-Backbone interact. energy: -0.954 local terms energy: -227.256630 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -65.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -635.897570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.897570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.897570 (E_RNA) where: Base-Base interactions energy: -459.506 where: short stacking energy: -189.723 Base-Backbone interact. energy: -1.986 local terms energy: -174.405807 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -43.433 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: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -653.653434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.653434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.653434 (E_RNA) where: Base-Base interactions energy: -453.528 where: short stacking energy: -198.594 Base-Backbone interact. energy: -0.964 local terms energy: -199.160749 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -493.444745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.444745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.444745 (E_RNA) where: Base-Base interactions energy: -321.663 where: short stacking energy: -138.741 Base-Backbone interact. energy: -0.148 local terms energy: -171.633424 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -451.491469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.491469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.491469 (E_RNA) where: Base-Base interactions energy: -273.158 where: short stacking energy: -133.695 Base-Backbone interact. energy: -0.216 local terms energy: -178.118029 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -368.201515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.201515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.201515 (E_RNA) where: Base-Base interactions energy: -216.061 where: short stacking energy: -97.427 Base-Backbone interact. energy: -1.449 local terms energy: -150.691649 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -17.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -824.278102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.278102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.278102 (E_RNA) where: Base-Base interactions energy: -568.202 where: short stacking energy: -242.830 Base-Backbone interact. energy: -0.394 local terms energy: -255.682905 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -76.073 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: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -775.039509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.039509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.039509 (E_RNA) where: Base-Base interactions energy: -552.518 where: short stacking energy: -223.484 Base-Backbone interact. energy: -0.360 local terms energy: -222.161326 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -751.319984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.319984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.319984 (E_RNA) where: Base-Base interactions energy: -530.618 where: short stacking energy: -234.804 Base-Backbone interact. energy: -1.354 local terms energy: -219.348738 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -65.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -731.798302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.798302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.798302 (E_RNA) where: Base-Base interactions energy: -510.932 where: short stacking energy: -215.979 Base-Backbone interact. energy: 0.007 local terms energy: -220.873687 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -60.598 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: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -683.121875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.121875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.121875 (E_RNA) where: Base-Base interactions energy: -466.253 where: short stacking energy: -201.947 Base-Backbone interact. energy: -1.046 local terms energy: -215.822941 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -56.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -656.530985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.530985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.530985 (E_RNA) where: Base-Base interactions energy: -468.347 where: short stacking energy: -220.104 Base-Backbone interact. energy: -1.032 local terms energy: -187.152065 where: bonds (distance) C4'-P energy: -35.837 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -607.286425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.286425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286425 (E_RNA) where: Base-Base interactions energy: -407.709 where: short stacking energy: -189.891 Base-Backbone interact. energy: -0.140 local terms energy: -199.436854 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -48.068 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: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -495.320583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.320583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.320583 (E_RNA) where: Base-Base interactions energy: -321.246 where: short stacking energy: -156.871 Base-Backbone interact. energy: -1.353 local terms energy: -172.721679 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -453.741103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.741103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.741103 (E_RNA) where: Base-Base interactions energy: -286.863 where: short stacking energy: -133.706 Base-Backbone interact. energy: -0.316 local terms energy: -166.561670 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -370.247318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.247318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.247318 (E_RNA) where: Base-Base interactions energy: -234.401 where: short stacking energy: -104.998 Base-Backbone interact. energy: -0.336 local terms energy: -135.510449 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -11.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -831.198020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.198020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.198020 (E_RNA) where: Base-Base interactions energy: -574.863 where: short stacking energy: -253.649 Base-Backbone interact. energy: -0.546 local terms energy: -255.788878 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -78.815 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: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -779.927781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.927781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.927781 (E_RNA) where: Base-Base interactions energy: -556.833 where: short stacking energy: -219.354 Base-Backbone interact. energy: 0.528 local terms energy: -223.622452 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -750.749140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.749140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.749140 (E_RNA) where: Base-Base interactions energy: -514.220 where: short stacking energy: -218.807 Base-Backbone interact. energy: -0.115 local terms energy: -236.414265 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -66.206 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: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -725.084371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.084371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.084371 (E_RNA) where: Base-Base interactions energy: -506.400 where: short stacking energy: -207.208 Base-Backbone interact. energy: 0.512 local terms energy: -219.196694 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -679.351395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.351395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.351395 (E_RNA) where: Base-Base interactions energy: -450.741 where: short stacking energy: -206.525 Base-Backbone interact. energy: -0.666 local terms energy: -227.944075 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -650.883720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.883720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.883720 (E_RNA) where: Base-Base interactions energy: -460.358 where: short stacking energy: -200.355 Base-Backbone interact. energy: -0.502 local terms energy: -190.024289 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -60.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -592.540012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.540012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.540012 (E_RNA) where: Base-Base interactions energy: -412.096 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.799 local terms energy: -179.644945 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -47.940 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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -549.568199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.568199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.568199 (E_RNA) where: Base-Base interactions energy: -361.687 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.345 local terms energy: -187.535959 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -455.170362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.170362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.170362 (E_RNA) where: Base-Base interactions energy: -295.331 where: short stacking energy: -119.893 Base-Backbone interact. energy: -1.407 local terms energy: -158.432150 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -18.651 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: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -372.969946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.969946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.969946 (E_RNA) where: Base-Base interactions energy: -220.213 where: short stacking energy: -112.220 Base-Backbone interact. energy: 0.429 local terms energy: -153.185509 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -822.007942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.007942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.007942 (E_RNA) where: Base-Base interactions energy: -575.921 where: short stacking energy: -244.289 Base-Backbone interact. energy: -0.303 local terms energy: -245.783467 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -73.588 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: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -782.793025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.793025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.793025 (E_RNA) where: Base-Base interactions energy: -550.635 where: short stacking energy: -225.631 Base-Backbone interact. energy: -1.145 local terms energy: -231.012836 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -770.713135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.713135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.713135 (E_RNA) where: Base-Base interactions energy: -549.251 where: short stacking energy: -232.101 Base-Backbone interact. energy: -1.037 local terms energy: -220.425094 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -66.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -708.682229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.682229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.682229 (E_RNA) where: Base-Base interactions energy: -467.783 where: short stacking energy: -213.128 Base-Backbone interact. energy: -1.387 local terms energy: -239.512269 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -69.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -737.510906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.510906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.510906 (E_RNA) where: Base-Base interactions energy: -514.793 where: short stacking energy: -223.285 Base-Backbone interact. energy: -0.206 local terms energy: -222.511381 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -65.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -678.450422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.450422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.450422 (E_RNA) where: Base-Base interactions energy: -461.967 where: short stacking energy: -211.052 Base-Backbone interact. energy: -0.917 local terms energy: -215.566679 where: bonds (distance) C4'-P energy: -35.605 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -65.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -595.246935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.246935 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -184.178 Base-Backbone interact. energy: -0.360 local terms energy: -200.418617 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -45.019 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: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -554.356591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.356591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.356591 (E_RNA) where: Base-Base interactions energy: -368.008 where: short stacking energy: -165.871 Base-Backbone interact. energy: 0.301 local terms energy: -186.649910 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -466.645092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.645092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.645092 (E_RNA) where: Base-Base interactions energy: -288.822 where: short stacking energy: -127.225 Base-Backbone interact. energy: -1.093 local terms energy: -176.730146 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -28.338 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: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -358.644768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.644768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.644768 (E_RNA) where: Base-Base interactions energy: -228.812 where: short stacking energy: -97.472 Base-Backbone interact. energy: 6.550 local terms energy: -136.382691 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -792.027641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.027641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.027641 (E_RNA) where: Base-Base interactions energy: -555.071 where: short stacking energy: -237.387 Base-Backbone interact. energy: -0.598 local terms energy: -236.358967 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -62.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -820.941357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.941357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.941357 (E_RNA) where: Base-Base interactions energy: -571.000 where: short stacking energy: -248.096 Base-Backbone interact. energy: -0.875 local terms energy: -249.066691 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -71.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -763.985594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.985594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.985594 (E_RNA) where: Base-Base interactions energy: -537.345 where: short stacking energy: -225.001 Base-Backbone interact. energy: -0.432 local terms energy: -226.208980 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -61.238 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: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -702.286654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.286654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.286654 (E_RNA) where: Base-Base interactions energy: -486.336 where: short stacking energy: -226.903 Base-Backbone interact. energy: -0.347 local terms energy: -215.604405 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -62.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -740.533470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.533470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.533470 (E_RNA) where: Base-Base interactions energy: -516.822 where: short stacking energy: -225.279 Base-Backbone interact. energy: -0.197 local terms energy: -223.513956 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -66.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -680.999864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.999864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.999864 (E_RNA) where: Base-Base interactions energy: -479.053 where: short stacking energy: -213.553 Base-Backbone interact. energy: 0.665 local terms energy: -202.612235 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -654.107134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.107134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.107134 (E_RNA) where: Base-Base interactions energy: -447.810 where: short stacking energy: -205.023 Base-Backbone interact. energy: -0.477 local terms energy: -205.820448 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -64.768 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: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -499.108112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.108112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.108112 (E_RNA) where: Base-Base interactions energy: -320.833 where: short stacking energy: -168.124 Base-Backbone interact. energy: 0.747 local terms energy: -179.022148 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -471.152296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.152296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.152296 (E_RNA) where: Base-Base interactions energy: -318.317 where: short stacking energy: -132.893 Base-Backbone interact. energy: -0.492 local terms energy: -152.343936 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -358.947213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.947213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.947213 (E_RNA) where: Base-Base interactions energy: -233.158 where: short stacking energy: -102.931 Base-Backbone interact. energy: 3.173 local terms energy: -128.962864 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -813.782680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.782680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.782680 (E_RNA) where: Base-Base interactions energy: -572.317 where: short stacking energy: -243.686 Base-Backbone interact. energy: -0.934 local terms energy: -240.531506 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -60.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -816.021261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.021261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.021261 (E_RNA) where: Base-Base interactions energy: -556.498 where: short stacking energy: -242.954 Base-Backbone interact. energy: -0.108 local terms energy: -259.414735 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -69.629 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: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -771.044244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.044244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.044244 (E_RNA) where: Base-Base interactions energy: -538.652 where: short stacking energy: -234.304 Base-Backbone interact. energy: -0.639 local terms energy: -231.753170 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -66.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -741.775279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.775279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.775279 (E_RNA) where: Base-Base interactions energy: -498.899 where: short stacking energy: -231.966 Base-Backbone interact. energy: -0.569 local terms energy: -242.307181 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -69.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -717.264326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.264326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.264326 (E_RNA) where: Base-Base interactions energy: -487.831 where: short stacking energy: -230.040 Base-Backbone interact. energy: -0.761 local terms energy: -228.672815 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -64.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -656.453434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.453434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.453434 (E_RNA) where: Base-Base interactions energy: -463.553 where: short stacking energy: -192.866 Base-Backbone interact. energy: -0.513 local terms energy: -192.386658 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -661.443552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.443552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.443552 (E_RNA) where: Base-Base interactions energy: -441.221 where: short stacking energy: -198.541 Base-Backbone interact. energy: -0.572 local terms energy: -219.650408 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -58.963 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -511.929669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.929669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.929669 (E_RNA) where: Base-Base interactions energy: -330.025 where: short stacking energy: -174.079 Base-Backbone interact. energy: -0.176 local terms energy: -181.727948 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -488.067949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.067949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.067949 (E_RNA) where: Base-Base interactions energy: -333.043 where: short stacking energy: -142.538 Base-Backbone interact. energy: -1.268 local terms energy: -153.757380 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -15.223 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: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -275.793020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.793020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.793020 (E_RNA) where: Base-Base interactions energy: -135.969 where: short stacking energy: -78.862 Base-Backbone interact. energy: -0.444 local terms energy: -139.379740 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -5.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -824.956079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.956079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.956079 (E_RNA) where: Base-Base interactions energy: -581.619 where: short stacking energy: -256.018 Base-Backbone interact. energy: -0.316 local terms energy: -243.021539 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -43.361 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -74.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -783.354326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.354326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.354326 (E_RNA) where: Base-Base interactions energy: -554.671 where: short stacking energy: -230.881 Base-Backbone interact. energy: -1.493 local terms energy: -227.190425 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -64.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -765.656825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.656825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.656825 (E_RNA) where: Base-Base interactions energy: -524.230 where: short stacking energy: -255.867 Base-Backbone interact. energy: -0.041 local terms energy: -241.385956 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -71.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -756.953482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.953482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.953482 (E_RNA) where: Base-Base interactions energy: -526.413 where: short stacking energy: -213.101 Base-Backbone interact. energy: 0.343 local terms energy: -230.883903 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -39.183 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: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -679.927179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.927179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.927179 (E_RNA) where: Base-Base interactions energy: -468.063 where: short stacking energy: -198.651 Base-Backbone interact. energy: -1.188 local terms energy: -210.675943 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -55.739 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: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -680.053977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.053977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.053977 (E_RNA) where: Base-Base interactions energy: -453.858 where: short stacking energy: -210.726 Base-Backbone interact. energy: -0.480 local terms energy: -225.716089 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -60.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -656.426512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.426512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.426512 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -213.279 Base-Backbone interact. energy: 0.239 local terms energy: -221.172443 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -61.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -467.971542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.971542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.971542 (E_RNA) where: Base-Base interactions energy: -306.133 where: short stacking energy: -147.963 Base-Backbone interact. energy: 1.479 local terms energy: -163.317208 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -495.340592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.340592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.340592 (E_RNA) where: Base-Base interactions energy: -323.476 where: short stacking energy: -141.866 Base-Backbone interact. energy: -0.215 local terms energy: -171.650080 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -25.702 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: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -291.279849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.279849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.279849 (E_RNA) where: Base-Base interactions energy: -154.546 where: short stacking energy: -89.660 Base-Backbone interact. energy: 1.366 local terms energy: -138.100192 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -835.334029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.334029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.334029 (E_RNA) where: Base-Base interactions energy: -582.637 where: short stacking energy: -260.514 Base-Backbone interact. energy: 0.071 local terms energy: -252.768194 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -73.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -798.201749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.201749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.201749 (E_RNA) where: Base-Base interactions energy: -565.303 where: short stacking energy: -267.712 Base-Backbone interact. energy: -0.849 local terms energy: -232.049302 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -75.592 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: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -777.961717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.961717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.961717 (E_RNA) where: Base-Base interactions energy: -538.962 where: short stacking energy: -223.996 Base-Backbone interact. energy: -0.937 local terms energy: -238.062334 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -68.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -745.459992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.459992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.459992 (E_RNA) where: Base-Base interactions energy: -514.538 where: short stacking energy: -213.803 Base-Backbone interact. energy: -0.276 local terms energy: -230.645553 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -59.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -694.419135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.419135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.419135 (E_RNA) where: Base-Base interactions energy: -471.533 where: short stacking energy: -198.647 Base-Backbone interact. energy: -0.529 local terms energy: -222.356749 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -28.334 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -674.228241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.228241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.228241 (E_RNA) where: Base-Base interactions energy: -464.378 where: short stacking energy: -216.936 Base-Backbone interact. energy: -0.152 local terms energy: -209.697854 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -656.380570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.380570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.380570 (E_RNA) where: Base-Base interactions energy: -451.705 where: short stacking energy: -188.732 Base-Backbone interact. energy: -0.750 local terms energy: -203.925148 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -38.436 tors. eta vs tors. theta energy: -57.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -538.526755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.526755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.526755 (E_RNA) where: Base-Base interactions energy: -357.283 where: short stacking energy: -158.210 Base-Backbone interact. energy: -3.094 local terms energy: -178.150085 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -436.949384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.949384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.949384 (E_RNA) where: Base-Base interactions energy: -277.798 where: short stacking energy: -136.505 Base-Backbone interact. energy: 1.009 local terms energy: -160.159655 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -282.044316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.044316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.044316 (E_RNA) where: Base-Base interactions energy: -151.815 where: short stacking energy: -91.113 Base-Backbone interact. energy: -0.437 local terms energy: -129.791891 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -816.185472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.185472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.185472 (E_RNA) where: Base-Base interactions energy: -561.877 where: short stacking energy: -259.032 Base-Backbone interact. energy: -0.177 local terms energy: -254.131486 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -69.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -781.275676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.275676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.275676 (E_RNA) where: Base-Base interactions energy: -544.220 where: short stacking energy: -248.750 Base-Backbone interact. energy: -1.457 local terms energy: -235.599233 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -73.508 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: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -765.811190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.811190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.811190 (E_RNA) where: Base-Base interactions energy: -529.789 where: short stacking energy: -221.427 Base-Backbone interact. energy: -2.007 local terms energy: -234.015864 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -30.762 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: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -766.748208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.748208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.748208 (E_RNA) where: Base-Base interactions energy: -532.235 where: short stacking energy: -222.936 Base-Backbone interact. energy: -1.425 local terms energy: -233.088158 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -68.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -715.858529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.858529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.858529 (E_RNA) where: Base-Base interactions energy: -497.979 where: short stacking energy: -227.608 Base-Backbone interact. energy: -0.519 local terms energy: -217.360235 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -25.452 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: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -676.577811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.577811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.577811 (E_RNA) where: Base-Base interactions energy: -469.590 where: short stacking energy: -205.651 Base-Backbone interact. energy: -0.383 local terms energy: -206.604931 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -60.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -639.832761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.832761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.832761 (E_RNA) where: Base-Base interactions energy: -428.801 where: short stacking energy: -199.098 Base-Backbone interact. energy: 0.926 local terms energy: -211.957073 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -61.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -543.662039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.662039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.662039 (E_RNA) where: Base-Base interactions energy: -368.349 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.859 local terms energy: -174.454677 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -37.841 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: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -458.008029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.008029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.008029 (E_RNA) where: Base-Base interactions energy: -292.270 where: short stacking energy: -136.154 Base-Backbone interact. energy: -0.133 local terms energy: -165.605777 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -274.358533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.358533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.358533 (E_RNA) where: Base-Base interactions energy: -157.268 where: short stacking energy: -83.742 Base-Backbone interact. energy: -1.001 local terms energy: -116.089608 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -1.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -840.352332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.352332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.352332 (E_RNA) where: Base-Base interactions energy: -575.761 where: short stacking energy: -255.032 Base-Backbone interact. energy: -0.443 local terms energy: -264.149192 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -76.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -802.400334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.400334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.400334 (E_RNA) where: Base-Base interactions energy: -548.385 where: short stacking energy: -249.651 Base-Backbone interact. energy: -0.131 local terms energy: -253.884879 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -72.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -761.451721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.451721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.451721 (E_RNA) where: Base-Base interactions energy: -552.239 where: short stacking energy: -226.399 Base-Backbone interact. energy: -1.596 local terms energy: -207.616553 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -758.064364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.064364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.064364 (E_RNA) where: Base-Base interactions energy: -524.540 where: short stacking energy: -213.181 Base-Backbone interact. energy: -0.336 local terms energy: -233.188313 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -64.842 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -697.064714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.064714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.064714 (E_RNA) where: Base-Base interactions energy: -462.811 where: short stacking energy: -210.182 Base-Backbone interact. energy: -0.450 local terms energy: -233.804045 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -58.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -647.750087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.750087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.750087 (E_RNA) where: Base-Base interactions energy: -440.720 where: short stacking energy: -204.825 Base-Backbone interact. energy: -0.512 local terms energy: -206.518026 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -53.782 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: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -663.215772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.215772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.215772 (E_RNA) where: Base-Base interactions energy: -457.271 where: short stacking energy: -224.881 Base-Backbone interact. energy: -0.118 local terms energy: -205.826798 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -67.452 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: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -519.917369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.917369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.917369 (E_RNA) where: Base-Base interactions energy: -334.558 where: short stacking energy: -143.669 Base-Backbone interact. energy: -0.950 local terms energy: -184.409683 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -26.095 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: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -433.222252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.222252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.222252 (E_RNA) where: Base-Base interactions energy: -281.537 where: short stacking energy: -121.266 Base-Backbone interact. energy: 2.586 local terms energy: -154.271740 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -304.296429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.296429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.296429 (E_RNA) where: Base-Base interactions energy: -163.665 where: short stacking energy: -85.469 Base-Backbone interact. energy: -2.298 local terms energy: -138.334081 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -41.609 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -832.644256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.644256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.644256 (E_RNA) where: Base-Base interactions energy: -580.128 where: short stacking energy: -252.705 Base-Backbone interact. energy: 0.070 local terms energy: -252.585920 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -77.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -787.335332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.335332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.335332 (E_RNA) where: Base-Base interactions energy: -544.153 where: short stacking energy: -254.208 Base-Backbone interact. energy: -0.155 local terms energy: -243.027781 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -74.764 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: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -756.151581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.151581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.151581 (E_RNA) where: Base-Base interactions energy: -542.586 where: short stacking energy: -225.594 Base-Backbone interact. energy: 1.009 local terms energy: -214.574659 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -57.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -775.402811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.402811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.402811 (E_RNA) where: Base-Base interactions energy: -548.841 where: short stacking energy: -229.416 Base-Backbone interact. energy: 0.903 local terms energy: -227.464571 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -62.601 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: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -696.021800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.021800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.021800 (E_RNA) where: Base-Base interactions energy: -474.789 where: short stacking energy: -202.745 Base-Backbone interact. energy: -0.982 local terms energy: -220.250717 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -53.461 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: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -670.141489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.141489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.141489 (E_RNA) where: Base-Base interactions energy: -457.286 where: short stacking energy: -201.353 Base-Backbone interact. energy: -0.345 local terms energy: -212.510285 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -58.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -612.104079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.104079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.104079 (E_RNA) where: Base-Base interactions energy: -422.014 where: short stacking energy: -192.063 Base-Backbone interact. energy: 3.330 local terms energy: -193.420351 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -515.207983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.207983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.207983 (E_RNA) where: Base-Base interactions energy: -351.040 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.360 local terms energy: -163.807674 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -35.437 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: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -427.636114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.636114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.636114 (E_RNA) where: Base-Base interactions energy: -256.018 where: short stacking energy: -125.449 Base-Backbone interact. energy: 2.090 local terms energy: -173.708134 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -307.822480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.822480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.822480 (E_RNA) where: Base-Base interactions energy: -167.243 where: short stacking energy: -90.841 Base-Backbone interact. energy: -2.028 local terms energy: -138.551602 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -826.472125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.472125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.472125 (E_RNA) where: Base-Base interactions energy: -574.920 where: short stacking energy: -240.327 Base-Backbone interact. energy: -0.444 local terms energy: -251.107664 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -75.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -797.354676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.354676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.354676 (E_RNA) where: Base-Base interactions energy: -541.916 where: short stacking energy: -246.848 Base-Backbone interact. energy: -1.192 local terms energy: -254.247229 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -74.875 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: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -763.351243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.351243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.351243 (E_RNA) where: Base-Base interactions energy: -536.661 where: short stacking energy: -214.235 Base-Backbone interact. energy: 0.123 local terms energy: -226.813140 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -64.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -730.847187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.847187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.847187 (E_RNA) where: Base-Base interactions energy: -525.472 where: short stacking energy: -209.203 Base-Backbone interact. energy: -0.626 local terms energy: -204.749366 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -708.386854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.386854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.386854 (E_RNA) where: Base-Base interactions energy: -488.242 where: short stacking energy: -221.163 Base-Backbone interact. energy: -0.481 local terms energy: -219.664228 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -62.036 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: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -697.499664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.499664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.499664 (E_RNA) where: Base-Base interactions energy: -491.842 where: short stacking energy: -222.826 Base-Backbone interact. energy: 0.559 local terms energy: -206.216604 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -20.661 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: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -603.113546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.113546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.113546 (E_RNA) where: Base-Base interactions energy: -403.860 where: short stacking energy: -207.653 Base-Backbone interact. energy: -0.061 local terms energy: -199.192154 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -491.367981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.367981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.367981 (E_RNA) where: Base-Base interactions energy: -327.309 where: short stacking energy: -143.320 Base-Backbone interact. energy: -0.131 local terms energy: -163.928842 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -442.605682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.605682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.605682 (E_RNA) where: Base-Base interactions energy: -269.008 where: short stacking energy: -145.999 Base-Backbone interact. energy: -0.381 local terms energy: -173.216476 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -40.440 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -31.381 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: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -350.790742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.790742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.790742 (E_RNA) where: Base-Base interactions energy: -200.105 where: short stacking energy: -98.760 Base-Backbone interact. energy: -1.495 local terms energy: -149.190695 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -826.541193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.541193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.541193 (E_RNA) where: Base-Base interactions energy: -572.815 where: short stacking energy: -261.035 Base-Backbone interact. energy: -0.242 local terms energy: -253.484311 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -77.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -782.857521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.857521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.857521 (E_RNA) where: Base-Base interactions energy: -545.786 where: short stacking energy: -258.154 Base-Backbone interact. energy: -0.738 local terms energy: -236.333258 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -71.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -785.444466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.444466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.444466 (E_RNA) where: Base-Base interactions energy: -540.901 where: short stacking energy: -236.315 Base-Backbone interact. energy: -1.508 local terms energy: -243.035394 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -67.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -723.204483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.204483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.204483 (E_RNA) where: Base-Base interactions energy: -511.002 where: short stacking energy: -207.329 Base-Backbone interact. energy: 0.071 local terms energy: -212.273314 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -56.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -739.841240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.841240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.841240 (E_RNA) where: Base-Base interactions energy: -527.373 where: short stacking energy: -229.417 Base-Backbone interact. energy: -0.624 local terms energy: -211.844536 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -65.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -704.872328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.872328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.872328 (E_RNA) where: Base-Base interactions energy: -484.063 where: short stacking energy: -203.436 Base-Backbone interact. energy: -1.006 local terms energy: -219.803429 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -64.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -593.014288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.014288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.014288 (E_RNA) where: Base-Base interactions energy: -411.448 where: short stacking energy: -189.290 Base-Backbone interact. energy: -0.073 local terms energy: -181.493310 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -56.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -477.016725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.016725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.016725 (E_RNA) where: Base-Base interactions energy: -300.009 where: short stacking energy: -147.957 Base-Backbone interact. energy: 0.038 local terms energy: -177.046099 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -26.757 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: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -431.722896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.722896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.722896 (E_RNA) where: Base-Base interactions energy: -256.777 where: short stacking energy: -122.310 Base-Backbone interact. energy: -1.379 local terms energy: -173.566633 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -23.888 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: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -313.353490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.353490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.353490 (E_RNA) where: Base-Base interactions energy: -172.565 where: short stacking energy: -81.946 Base-Backbone interact. energy: -1.241 local terms energy: -139.547721 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -2.974 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: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -828.195104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.195104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.195104 (E_RNA) where: Base-Base interactions energy: -573.085 where: short stacking energy: -247.585 Base-Backbone interact. energy: -0.864 local terms energy: -254.245770 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -73.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -816.435859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.435859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.435859 (E_RNA) where: Base-Base interactions energy: -567.716 where: short stacking energy: -267.196 Base-Backbone interact. energy: -0.302 local terms energy: -248.418118 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -75.656 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: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -777.500748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.500748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.500748 (E_RNA) where: Base-Base interactions energy: -537.847 where: short stacking energy: -232.831 Base-Backbone interact. energy: 0.119 local terms energy: -239.772896 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -67.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -755.169524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.169524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.169524 (E_RNA) where: Base-Base interactions energy: -536.473 where: short stacking energy: -231.881 Base-Backbone interact. energy: -1.483 local terms energy: -217.213105 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -71.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -689.241407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.241407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.241407 (E_RNA) where: Base-Base interactions energy: -474.029 where: short stacking energy: -191.442 Base-Backbone interact. energy: -1.422 local terms energy: -213.789996 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -34.252 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: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -683.020161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.020161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.020161 (E_RNA) where: Base-Base interactions energy: -453.192 where: short stacking energy: -208.076 Base-Backbone interact. energy: -0.162 local terms energy: -229.665623 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -60.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -606.278055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.278055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.278055 (E_RNA) where: Base-Base interactions energy: -404.524 where: short stacking energy: -187.590 Base-Backbone interact. energy: -1.037 local terms energy: -200.716781 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -53.233 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: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -481.378621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.378621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.378621 (E_RNA) where: Base-Base interactions energy: -293.039 where: short stacking energy: -145.535 Base-Backbone interact. energy: -0.298 local terms energy: -188.042125 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -38.993 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: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -445.797341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.797341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.797341 (E_RNA) where: Base-Base interactions energy: -278.009 where: short stacking energy: -149.607 Base-Backbone interact. energy: -0.254 local terms energy: -167.534329 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -333.225294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.225294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.225294 (E_RNA) where: Base-Base interactions energy: -184.129 where: short stacking energy: -106.940 Base-Backbone interact. energy: -1.041 local terms energy: -148.055513 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -836.830403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.830403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.830403 (E_RNA) where: Base-Base interactions energy: -596.330 where: short stacking energy: -259.438 Base-Backbone interact. energy: -0.111 local terms energy: -240.389188 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -70.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -795.396461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.396461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.396461 (E_RNA) where: Base-Base interactions energy: -554.344 where: short stacking energy: -255.421 Base-Backbone interact. energy: -0.558 local terms energy: -240.494603 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -73.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -756.042835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.042835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.042835 (E_RNA) where: Base-Base interactions energy: -519.680 where: short stacking energy: -240.124 Base-Backbone interact. energy: -0.891 local terms energy: -235.472141 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -62.290 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: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -724.754796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.754796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.754796 (E_RNA) where: Base-Base interactions energy: -490.218 where: short stacking energy: -197.358 Base-Backbone interact. energy: -0.406 local terms energy: -234.129930 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -56.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -694.551980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.551980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.551980 (E_RNA) where: Base-Base interactions energy: -458.865 where: short stacking energy: -222.257 Base-Backbone interact. energy: -0.615 local terms energy: -235.071982 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -64.896 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: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -648.239017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.239017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.239017 (E_RNA) where: Base-Base interactions energy: -447.724 where: short stacking energy: -185.008 Base-Backbone interact. energy: 5.678 local terms energy: -206.192334 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -583.947751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.947751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.947751 (E_RNA) where: Base-Base interactions energy: -391.345 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.146 local terms energy: -192.456922 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -22.000 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: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -448.964959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.964959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.964959 (E_RNA) where: Base-Base interactions energy: -274.540 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.411 local terms energy: -174.014471 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -434.953753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.953753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.953753 (E_RNA) where: Base-Base interactions energy: -277.275 where: short stacking energy: -136.937 Base-Backbone interact. energy: 2.038 local terms energy: -159.716668 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -357.458108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.458108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.458108 (E_RNA) where: Base-Base interactions energy: -206.553 where: short stacking energy: -101.725 Base-Backbone interact. energy: -0.725 local terms energy: -150.180475 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -19.870 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: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -819.949383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.949383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.949383 (E_RNA) where: Base-Base interactions energy: -568.595 where: short stacking energy: -253.280 Base-Backbone interact. energy: -0.278 local terms energy: -251.076392 where: bonds (distance) C4'-P energy: -44.330 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -75.872 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: 391 Temperature: 0.950000 Total energy: -798.338532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.338532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.338532 (E_RNA) where: Base-Base interactions energy: -545.030 where: short stacking energy: -239.939 Base-Backbone interact. energy: 0.220 local terms energy: -253.528391 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -71.926 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -780.281629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.281629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.281629 (E_RNA) where: Base-Base interactions energy: -538.696 where: short stacking energy: -237.969 Base-Backbone interact. energy: -1.983 local terms energy: -239.601951 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -62.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -714.059054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.059054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.059054 (E_RNA) where: Base-Base interactions energy: -491.398 where: short stacking energy: -205.047 Base-Backbone interact. energy: -0.748 local terms energy: -221.913451 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -51.398 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: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -685.611992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.611992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.611992 (E_RNA) where: Base-Base interactions energy: -471.235 where: short stacking energy: -209.756 Base-Backbone interact. energy: 2.606 local terms energy: -216.982414 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -584.938580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.938580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.938580 (E_RNA) where: Base-Base interactions energy: -374.404 where: short stacking energy: -187.300 Base-Backbone interact. energy: 0.024 local terms energy: -210.558615 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -619.648953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.648953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.648953 (E_RNA) where: Base-Base interactions energy: -421.847 where: short stacking energy: -170.491 Base-Backbone interact. energy: 0.859 local terms energy: -198.660589 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -42.308 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: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -455.542809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.542809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.542809 (E_RNA) where: Base-Base interactions energy: -281.239 where: short stacking energy: -145.624 Base-Backbone interact. energy: -0.591 local terms energy: -173.712689 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -453.388524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.388524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.388524 (E_RNA) where: Base-Base interactions energy: -296.252 where: short stacking energy: -145.302 Base-Backbone interact. energy: 0.633 local terms energy: -157.770084 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -387.298914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.298914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.298914 (E_RNA) where: Base-Base interactions energy: -231.682 where: short stacking energy: -119.182 Base-Backbone interact. energy: -0.833 local terms energy: -154.784211 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -825.091676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.091676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.091676 (E_RNA) where: Base-Base interactions energy: -582.247 where: short stacking energy: -255.434 Base-Backbone interact. energy: -0.090 local terms energy: -242.754267 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -74.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -800.852092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.852092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.852092 (E_RNA) where: Base-Base interactions energy: -541.982 where: short stacking energy: -246.241 Base-Backbone interact. energy: -0.822 local terms energy: -258.047591 where: bonds (distance) C4'-P energy: -47.735 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -75.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -746.696613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.696613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.696613 (E_RNA) where: Base-Base interactions energy: -515.599 where: short stacking energy: -234.511 Base-Backbone interact. energy: -0.261 local terms energy: -230.836604 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -64.602 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: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -694.447030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.447030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.447030 (E_RNA) where: Base-Base interactions energy: -483.069 where: short stacking energy: -214.178 Base-Backbone interact. energy: 0.270 local terms energy: -211.647599 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -689.240635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.240635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.240635 (E_RNA) where: Base-Base interactions energy: -471.436 where: short stacking energy: -194.873 Base-Backbone interact. energy: -0.483 local terms energy: -217.322016 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -32.029 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: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -622.573501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.573501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.573501 (E_RNA) where: Base-Base interactions energy: -419.731 where: short stacking energy: -199.032 Base-Backbone interact. energy: -0.819 local terms energy: -202.022728 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -595.300133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.300133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.300133 (E_RNA) where: Base-Base interactions energy: -413.551 where: short stacking energy: -169.369 Base-Backbone interact. energy: 1.773 local terms energy: -183.521811 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -35.706 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: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -455.961198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.961198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.961198 (E_RNA) where: Base-Base interactions energy: -273.499 where: short stacking energy: -126.161 Base-Backbone interact. energy: -0.670 local terms energy: -181.792787 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -30.537 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: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -442.146920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.146920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.146920 (E_RNA) where: Base-Base interactions energy: -293.522 where: short stacking energy: -129.899 Base-Backbone interact. energy: -0.755 local terms energy: -147.869790 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -10.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -396.446284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.446284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.446284 (E_RNA) where: Base-Base interactions energy: -243.612 where: short stacking energy: -115.311 Base-Backbone interact. energy: -0.113 local terms energy: -152.720920 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -21.933 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: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -845.244405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.244405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.244405 (E_RNA) where: Base-Base interactions energy: -586.955 where: short stacking energy: -261.293 Base-Backbone interact. energy: -1.231 local terms energy: -257.058781 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -73.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -791.953740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.953740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.953740 (E_RNA) where: Base-Base interactions energy: -552.588 where: short stacking energy: -251.089 Base-Backbone interact. energy: 0.084 local terms energy: -239.450022 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -72.669 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -760.565567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.565567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.565567 (E_RNA) where: Base-Base interactions energy: -523.934 where: short stacking energy: -232.898 Base-Backbone interact. energy: -0.684 local terms energy: -235.947828 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -32.589 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: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -749.244993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.244993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.244993 (E_RNA) where: Base-Base interactions energy: -514.377 where: short stacking energy: -227.531 Base-Backbone interact. energy: -1.026 local terms energy: -233.842233 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -65.640 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: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -696.973861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.973861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.973861 (E_RNA) where: Base-Base interactions energy: -463.568 where: short stacking energy: -236.939 Base-Backbone interact. energy: -0.118 local terms energy: -233.288234 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -66.721 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: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -672.031381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.031381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.031381 (E_RNA) where: Base-Base interactions energy: -471.359 where: short stacking energy: -209.590 Base-Backbone interact. energy: 1.448 local terms energy: -202.121052 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -610.779591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.779591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.779591 (E_RNA) where: Base-Base interactions energy: -414.263 where: short stacking energy: -189.505 Base-Backbone interact. energy: -1.330 local terms energy: -195.186015 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -57.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -487.305187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.305187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.305187 (E_RNA) where: Base-Base interactions energy: -305.645 where: short stacking energy: -141.664 Base-Backbone interact. energy: 3.898 local terms energy: -185.557719 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -454.555301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.555301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.555301 (E_RNA) where: Base-Base interactions energy: -290.658 where: short stacking energy: -142.779 Base-Backbone interact. energy: -0.488 local terms energy: -163.408626 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -379.388971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.388971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.388971 (E_RNA) where: Base-Base interactions energy: -211.381 where: short stacking energy: -97.714 Base-Backbone interact. energy: -0.684 local terms energy: -167.324408 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -15.757 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: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -804.457788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.457788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.457788 (E_RNA) where: Base-Base interactions energy: -560.384 where: short stacking energy: -258.897 Base-Backbone interact. energy: -0.238 local terms energy: -243.836521 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -36.242 tors. eta vs tors. theta energy: -73.894 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: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -806.193402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.193402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.193402 (E_RNA) where: Base-Base interactions energy: -569.281 where: short stacking energy: -242.671 Base-Backbone interact. energy: -0.349 local terms energy: -236.562937 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -80.901 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: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -760.747655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.747655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.747655 (E_RNA) where: Base-Base interactions energy: -527.944 where: short stacking energy: -237.873 Base-Backbone interact. energy: -0.262 local terms energy: -232.542099 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -68.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -769.890281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.890281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.890281 (E_RNA) where: Base-Base interactions energy: -532.131 where: short stacking energy: -234.718 Base-Backbone interact. energy: 2.625 local terms energy: -240.384496 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -63.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -696.437766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.437766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.437766 (E_RNA) where: Base-Base interactions energy: -471.539 where: short stacking energy: -214.560 Base-Backbone interact. energy: -1.370 local terms energy: -223.528685 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -635.192362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.192362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.192362 (E_RNA) where: Base-Base interactions energy: -446.890 where: short stacking energy: -191.822 Base-Backbone interact. energy: 0.245 local terms energy: -188.547293 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -615.014343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.014343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.014343 (E_RNA) where: Base-Base interactions energy: -413.792 where: short stacking energy: -197.137 Base-Backbone interact. energy: -0.901 local terms energy: -200.320718 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -57.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -481.798687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.798687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.798687 (E_RNA) where: Base-Base interactions energy: -334.367 where: short stacking energy: -162.711 Base-Backbone interact. energy: 1.797 local terms energy: -149.228882 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -39.402 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -30.019 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: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -434.097165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.097165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.097165 (E_RNA) where: Base-Base interactions energy: -275.013 where: short stacking energy: -139.060 Base-Backbone interact. energy: 0.759 local terms energy: -159.842912 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -400.163365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.163365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.163365 (E_RNA) where: Base-Base interactions energy: -246.819 where: short stacking energy: -128.945 Base-Backbone interact. energy: -0.605 local terms energy: -152.739569 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -20.362 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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -803.580961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.580961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.580961 (E_RNA) where: Base-Base interactions energy: -549.885 where: short stacking energy: -251.678 Base-Backbone interact. energy: 0.950 local terms energy: -254.645301 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -74.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -756.337041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.337041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.337041 (E_RNA) where: Base-Base interactions energy: -518.852 where: short stacking energy: -238.311 Base-Backbone interact. energy: -0.429 local terms energy: -237.055979 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -66.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -817.320124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.320124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.320124 (E_RNA) where: Base-Base interactions energy: -557.573 where: short stacking energy: -242.793 Base-Backbone interact. energy: -0.734 local terms energy: -259.013763 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -78.390 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: 395 Temperature: 1.050000 Total energy: -764.321393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.321393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.321393 (E_RNA) where: Base-Base interactions energy: -534.344 where: short stacking energy: -224.953 Base-Backbone interact. energy: -1.553 local terms energy: -228.424837 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -65.986 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: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -677.749277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.749277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.749277 (E_RNA) where: Base-Base interactions energy: -472.969 where: short stacking energy: -229.146 Base-Backbone interact. energy: -0.261 local terms energy: -204.518686 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -62.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -645.683031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.683031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.683031 (E_RNA) where: Base-Base interactions energy: -452.543 where: short stacking energy: -190.393 Base-Backbone interact. energy: -0.381 local terms energy: -192.758867 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -599.262166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.262166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.262166 (E_RNA) where: Base-Base interactions energy: -428.305 where: short stacking energy: -190.791 Base-Backbone interact. energy: -0.965 local terms energy: -169.992265 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -45.238 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: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -476.927104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.927104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.927104 (E_RNA) where: Base-Base interactions energy: -333.917 where: short stacking energy: -131.388 Base-Backbone interact. energy: 0.278 local terms energy: -143.287939 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -19.548 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: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -412.893995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.893995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.893995 (E_RNA) where: Base-Base interactions energy: -258.010 where: short stacking energy: -129.744 Base-Backbone interact. energy: 0.650 local terms energy: -155.534893 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -383.861823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.861823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.861823 (E_RNA) where: Base-Base interactions energy: -227.515 where: short stacking energy: -119.444 Base-Backbone interact. energy: 0.432 local terms energy: -156.778943 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -22.764 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: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -802.997920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.997920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.997920 (E_RNA) where: Base-Base interactions energy: -547.723 where: short stacking energy: -251.305 Base-Backbone interact. energy: -0.798 local terms energy: -254.477089 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -75.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -754.668961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.668961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.668961 (E_RNA) where: Base-Base interactions energy: -526.177 where: short stacking energy: -242.252 Base-Backbone interact. energy: -0.399 local terms energy: -228.093094 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -64.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -813.062269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.062269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.062269 (E_RNA) where: Base-Base interactions energy: -580.640 where: short stacking energy: -248.874 Base-Backbone interact. energy: -0.010 local terms energy: -232.412212 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -75.401 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: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -763.762301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.762301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.762301 (E_RNA) where: Base-Base interactions energy: -527.451 where: short stacking energy: -233.736 Base-Backbone interact. energy: -0.802 local terms energy: -235.509691 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -61.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -701.715561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.715561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.715561 (E_RNA) where: Base-Base interactions energy: -480.086 where: short stacking energy: -217.264 Base-Backbone interact. energy: -0.147 local terms energy: -221.483104 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -655.340467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.340467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.340467 (E_RNA) where: Base-Base interactions energy: -449.530 where: short stacking energy: -195.751 Base-Backbone interact. energy: -0.469 local terms energy: -205.341917 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -42.346 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: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -595.266517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.266517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.266517 (E_RNA) where: Base-Base interactions energy: -391.265 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.453 local terms energy: -203.547808 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -514.243192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.243192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.243192 (E_RNA) where: Base-Base interactions energy: -328.828 where: short stacking energy: -150.070 Base-Backbone interact. energy: -1.098 local terms energy: -184.317346 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -397.506268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.506268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.506268 (E_RNA) where: Base-Base interactions energy: -238.800 where: short stacking energy: -126.196 Base-Backbone interact. energy: -0.216 local terms energy: -158.490024 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -26.890 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -382.214565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.214565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.214565 (E_RNA) where: Base-Base interactions energy: -227.479 where: short stacking energy: -111.359 Base-Backbone interact. energy: 2.835 local terms energy: -157.570000 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -799.378044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.378044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.378044 (E_RNA) where: Base-Base interactions energy: -555.662 where: short stacking energy: -244.197 Base-Backbone interact. energy: 0.791 local terms energy: -244.507648 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -70.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -833.279917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.279917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.279917 (E_RNA) where: Base-Base interactions energy: -574.927 where: short stacking energy: -241.820 Base-Backbone interact. energy: -0.221 local terms energy: -258.132190 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -76.432 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -752.406827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.406827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.406827 (E_RNA) where: Base-Base interactions energy: -536.053 where: short stacking energy: -229.992 Base-Backbone interact. energy: -1.108 local terms energy: -215.246454 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -25.889 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: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -741.406942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.406942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.406942 (E_RNA) where: Base-Base interactions energy: -509.046 where: short stacking energy: -212.773 Base-Backbone interact. energy: -0.661 local terms energy: -231.700186 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -59.028 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: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -690.233245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.233245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.233245 (E_RNA) where: Base-Base interactions energy: -469.921 where: short stacking energy: -212.172 Base-Backbone interact. energy: 0.270 local terms energy: -220.581464 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -629.811016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.811016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.811016 (E_RNA) where: Base-Base interactions energy: -421.554 where: short stacking energy: -176.838 Base-Backbone interact. energy: -0.791 local terms energy: -207.466334 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -46.639 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: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -596.425241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.425241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.425241 (E_RNA) where: Base-Base interactions energy: -410.390 where: short stacking energy: -173.817 Base-Backbone interact. energy: -0.828 local terms energy: -185.207367 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -510.422385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.422385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.422385 (E_RNA) where: Base-Base interactions energy: -332.996 where: short stacking energy: -144.369 Base-Backbone interact. energy: -1.502 local terms energy: -175.923856 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -387.560993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.560993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.560993 (E_RNA) where: Base-Base interactions energy: -213.768 where: short stacking energy: -116.659 Base-Backbone interact. energy: -0.085 local terms energy: -173.707181 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -365.254427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.254427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.254427 (E_RNA) where: Base-Base interactions energy: -228.048 where: short stacking energy: -105.708 Base-Backbone interact. energy: 0.231 local terms energy: -137.436631 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -793.699297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.699297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.699297 (E_RNA) where: Base-Base interactions energy: -545.948 where: short stacking energy: -243.951 Base-Backbone interact. energy: -0.186 local terms energy: -247.565382 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -75.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -824.684426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.684426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.684426 (E_RNA) where: Base-Base interactions energy: -568.401 where: short stacking energy: -254.327 Base-Backbone interact. energy: 1.618 local terms energy: -257.902187 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -80.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -738.923337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.923337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.923337 (E_RNA) where: Base-Base interactions energy: -498.386 where: short stacking energy: -220.146 Base-Backbone interact. energy: 0.615 local terms energy: -241.151928 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -67.647 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: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -736.882017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.882017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.882017 (E_RNA) where: Base-Base interactions energy: -514.015 where: short stacking energy: -215.983 Base-Backbone interact. energy: -2.134 local terms energy: -220.732527 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -26.208 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: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -696.685712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.685712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.685712 (E_RNA) where: Base-Base interactions energy: -478.883 where: short stacking energy: -214.078 Base-Backbone interact. energy: -0.232 local terms energy: -217.570579 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -57.102 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: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -631.709019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.709019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.709019 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -187.149 Base-Backbone interact. energy: -1.184 local terms energy: -207.004236 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -57.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -586.617303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.617303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.617303 (E_RNA) where: Base-Base interactions energy: -392.542 where: short stacking energy: -171.717 Base-Backbone interact. energy: 0.601 local terms energy: -194.676051 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -42.387 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: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -536.909364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.909364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.909364 (E_RNA) where: Base-Base interactions energy: -369.056 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.710 local terms energy: -167.143728 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -374.717321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.717321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.717321 (E_RNA) where: Base-Base interactions energy: -233.806 where: short stacking energy: -134.356 Base-Backbone interact. energy: -0.699 local terms energy: -140.212663 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -414.430357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.430357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.430357 (E_RNA) where: Base-Base interactions energy: -276.276 where: short stacking energy: -131.698 Base-Backbone interact. energy: 5.604 local terms energy: -143.758077 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -811.565022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.565022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.565022 (E_RNA) where: Base-Base interactions energy: -559.556 where: short stacking energy: -263.010 Base-Backbone interact. energy: 0.940 local terms energy: -252.949171 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -77.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -819.632905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.632905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.632905 (E_RNA) where: Base-Base interactions energy: -568.418 where: short stacking energy: -249.437 Base-Backbone interact. energy: -0.571 local terms energy: -250.643852 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -75.654 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: 399 Temperature: 1.000000 Total energy: -754.895443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.895443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.895443 (E_RNA) where: Base-Base interactions energy: -526.831 where: short stacking energy: -234.885 Base-Backbone interact. energy: -0.150 local terms energy: -227.914091 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -62.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -728.249048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.249048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.249048 (E_RNA) where: Base-Base interactions energy: -487.520 where: short stacking energy: -238.357 Base-Backbone interact. energy: -0.121 local terms energy: -240.607809 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -70.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -720.518627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.518627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.518627 (E_RNA) where: Base-Base interactions energy: -494.009 where: short stacking energy: -221.369 Base-Backbone interact. energy: 1.086 local terms energy: -227.595150 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -68.552 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: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -625.132556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.132556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.132556 (E_RNA) where: Base-Base interactions energy: -431.143 where: short stacking energy: -181.597 Base-Backbone interact. energy: 0.066 local terms energy: -194.054732 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -47.283 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: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -557.430786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.430786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.430786 (E_RNA) where: Base-Base interactions energy: -375.491 where: short stacking energy: -151.041 Base-Backbone interact. energy: -0.917 local terms energy: -181.023049 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -34.678 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: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -513.366859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.366859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.366859 (E_RNA) where: Base-Base interactions energy: -338.870 where: short stacking energy: -149.018 Base-Backbone interact. energy: -0.385 local terms energy: -174.111442 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -25.527 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: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -375.237550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.237550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.237550 (E_RNA) where: Base-Base interactions energy: -220.799 where: short stacking energy: -112.367 Base-Backbone interact. energy: -0.518 local terms energy: -153.920259 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -17.147 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: 399 Temperature: 1.350000 Total energy: -413.535188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.535188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.535188 (E_RNA) where: Base-Base interactions energy: -262.901 where: short stacking energy: -126.932 Base-Backbone interact. energy: -0.795 local terms energy: -149.839196 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -823.269743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.269743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.269743 (E_RNA) where: Base-Base interactions energy: -574.676 where: short stacking energy: -244.515 Base-Backbone interact. energy: -0.069 local terms energy: -248.524753 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -72.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -802.773555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.773555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.773555 (E_RNA) where: Base-Base interactions energy: -553.375 where: short stacking energy: -261.475 Base-Backbone interact. energy: -0.798 local terms energy: -248.600918 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -77.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -747.609788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.609788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.609788 (E_RNA) where: Base-Base interactions energy: -504.479 where: short stacking energy: -217.899 Base-Backbone interact. energy: -0.176 local terms energy: -242.955067 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -32.894 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: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -713.655792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.655792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.655792 (E_RNA) where: Base-Base interactions energy: -497.652 where: short stacking energy: -234.197 Base-Backbone interact. energy: 0.016 local terms energy: -216.019699 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -23.896 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: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -716.536111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.536111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.536111 (E_RNA) where: Base-Base interactions energy: -490.355 where: short stacking energy: -227.147 Base-Backbone interact. energy: -1.541 local terms energy: -224.640469 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -66.442 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: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -577.483578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.483578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.483578 (E_RNA) where: Base-Base interactions energy: -382.846 where: short stacking energy: -172.310 Base-Backbone interact. energy: 1.094 local terms energy: -195.732158 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -40.350 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: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -517.648250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.648250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.648250 (E_RNA) where: Base-Base interactions energy: -350.129 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.911 local terms energy: -166.608096 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -522.949595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.949595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.949595 (E_RNA) where: Base-Base interactions energy: -348.250 where: short stacking energy: -151.684 Base-Backbone interact. energy: 1.109 local terms energy: -175.809070 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -426.010855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.010855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.010855 (E_RNA) where: Base-Base interactions energy: -273.757 where: short stacking energy: -122.403 Base-Backbone interact. energy: 2.455 local terms energy: -154.709319 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -374.996525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.996525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.996525 (E_RNA) where: Base-Base interactions energy: -213.104 where: short stacking energy: -108.712 Base-Backbone interact. energy: -1.622 local terms energy: -160.270190 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -817.483662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.483662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.483662 (E_RNA) where: Base-Base interactions energy: -570.637 where: short stacking energy: -242.664 Base-Backbone interact. energy: 0.192 local terms energy: -247.038187 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -74.384 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -790.107516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.107516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.107516 (E_RNA) where: Base-Base interactions energy: -553.146 where: short stacking energy: -243.903 Base-Backbone interact. energy: -0.787 local terms energy: -236.174837 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -771.879113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.879113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.879113 (E_RNA) where: Base-Base interactions energy: -535.303 where: short stacking energy: -228.952 Base-Backbone interact. energy: 0.382 local terms energy: -236.957840 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -66.269 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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -728.366189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.366189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.366189 (E_RNA) where: Base-Base interactions energy: -492.367 where: short stacking energy: -230.933 Base-Backbone interact. energy: -0.684 local terms energy: -235.315367 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -65.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -700.480834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.480834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.480834 (E_RNA) where: Base-Base interactions energy: -490.783 where: short stacking energy: -212.496 Base-Backbone interact. energy: -1.137 local terms energy: -208.561253 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -53.764 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: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -608.625142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.625142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.625142 (E_RNA) where: Base-Base interactions energy: -394.083 where: short stacking energy: -184.008 Base-Backbone interact. energy: -1.589 local terms energy: -212.952319 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -30.693 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: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -526.373798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.373798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.373798 (E_RNA) where: Base-Base interactions energy: -335.413 where: short stacking energy: -146.287 Base-Backbone interact. energy: -1.436 local terms energy: -189.525134 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -31.933 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: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -546.984666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.984666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.984666 (E_RNA) where: Base-Base interactions energy: -365.187 where: short stacking energy: -165.824 Base-Backbone interact. energy: -1.094 local terms energy: -180.704458 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -34.910 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: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -446.352530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.352530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.352530 (E_RNA) where: Base-Base interactions energy: -280.198 where: short stacking energy: -120.013 Base-Backbone interact. energy: -0.994 local terms energy: -165.160365 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -355.284478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.284478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.284478 (E_RNA) where: Base-Base interactions energy: -226.744 where: short stacking energy: -108.838 Base-Backbone interact. energy: -0.695 local terms energy: -127.845644 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -828.497640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.497640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.497640 (E_RNA) where: Base-Base interactions energy: -575.281 where: short stacking energy: -254.964 Base-Backbone interact. energy: -0.074 local terms energy: -253.142661 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -71.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -788.041675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.041675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.041675 (E_RNA) where: Base-Base interactions energy: -544.586 where: short stacking energy: -228.942 Base-Backbone interact. energy: -0.690 local terms energy: -242.765570 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -67.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -777.380920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.380920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.380920 (E_RNA) where: Base-Base interactions energy: -539.113 where: short stacking energy: -246.206 Base-Backbone interact. energy: -0.564 local terms energy: -237.703844 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -68.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -730.465094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.465094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.465094 (E_RNA) where: Base-Base interactions energy: -493.047 where: short stacking energy: -237.432 Base-Backbone interact. energy: -1.374 local terms energy: -236.044153 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -723.435266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.435266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.435266 (E_RNA) where: Base-Base interactions energy: -498.233 where: short stacking energy: -200.165 Base-Backbone interact. energy: -0.788 local terms energy: -224.414432 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -55.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -612.126939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.126939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.126939 (E_RNA) where: Base-Base interactions energy: -418.830 where: short stacking energy: -188.889 Base-Backbone interact. energy: -0.478 local terms energy: -192.819057 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -543.401911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.401911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.401911 (E_RNA) where: Base-Base interactions energy: -366.041 where: short stacking energy: -171.011 Base-Backbone interact. energy: 0.993 local terms energy: -178.354079 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -567.308921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.308921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.308921 (E_RNA) where: Base-Base interactions energy: -355.431 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.267 local terms energy: -211.610954 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -39.208 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: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -453.898801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.898801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.898801 (E_RNA) where: Base-Base interactions energy: -301.617 where: short stacking energy: -145.702 Base-Backbone interact. energy: -0.930 local terms energy: -151.351443 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -359.185098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.185098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.185098 (E_RNA) where: Base-Base interactions energy: -225.132 where: short stacking energy: -122.275 Base-Backbone interact. energy: -1.543 local terms energy: -132.509896 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -16.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -838.036311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.036311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.036311 (E_RNA) where: Base-Base interactions energy: -576.272 where: short stacking energy: -259.160 Base-Backbone interact. energy: -0.022 local terms energy: -261.743227 where: bonds (distance) C4'-P energy: -52.876 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -38.583 tors. eta vs tors. theta energy: -71.921 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -789.225057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.225057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.225057 (E_RNA) where: Base-Base interactions energy: -562.402 where: short stacking energy: -244.384 Base-Backbone interact. energy: -0.745 local terms energy: -226.077542 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -30.883 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: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -773.503064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.503064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.503064 (E_RNA) where: Base-Base interactions energy: -521.864 where: short stacking energy: -247.982 Base-Backbone interact. energy: -1.111 local terms energy: -250.528913 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -66.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -722.893388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.893388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.893388 (E_RNA) where: Base-Base interactions energy: -497.283 where: short stacking energy: -214.230 Base-Backbone interact. energy: -1.344 local terms energy: -224.266399 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -710.615498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.615498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.615498 (E_RNA) where: Base-Base interactions energy: -479.278 where: short stacking energy: -220.122 Base-Backbone interact. energy: -0.844 local terms energy: -230.493544 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -67.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -596.236253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.236253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.236253 (E_RNA) where: Base-Base interactions energy: -400.860 where: short stacking energy: -192.980 Base-Backbone interact. energy: -0.450 local terms energy: -194.926308 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -543.910237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.910237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.910237 (E_RNA) where: Base-Base interactions energy: -366.967 where: short stacking energy: -158.198 Base-Backbone interact. energy: -2.121 local terms energy: -174.822280 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -27.551 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: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -521.160105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.160105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.160105 (E_RNA) where: Base-Base interactions energy: -354.424 where: short stacking energy: -158.724 Base-Backbone interact. energy: 0.429 local terms energy: -167.164578 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -416.478175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.478175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.478175 (E_RNA) where: Base-Base interactions energy: -263.950 where: short stacking energy: -125.798 Base-Backbone interact. energy: -1.176 local terms energy: -151.352540 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -369.237848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.237848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.237848 (E_RNA) where: Base-Base interactions energy: -224.435 where: short stacking energy: -107.864 Base-Backbone interact. energy: -0.489 local terms energy: -144.313779 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -12.775 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: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -803.730712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.730712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.730712 (E_RNA) where: Base-Base interactions energy: -553.690 where: short stacking energy: -253.598 Base-Backbone interact. energy: -0.871 local terms energy: -249.169894 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -72.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -800.698144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.698144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.698144 (E_RNA) where: Base-Base interactions energy: -543.758 where: short stacking energy: -242.436 Base-Backbone interact. energy: -0.450 local terms energy: -256.490226 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -77.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -782.056024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.056024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.056024 (E_RNA) where: Base-Base interactions energy: -533.535 where: short stacking energy: -240.659 Base-Backbone interact. energy: -0.720 local terms energy: -247.801031 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -72.834 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: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -728.320757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.320757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.320757 (E_RNA) where: Base-Base interactions energy: -517.223 where: short stacking energy: -216.885 Base-Backbone interact. energy: 1.458 local terms energy: -212.556672 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -59.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -703.320344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.320344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.320344 (E_RNA) where: Base-Base interactions energy: -484.382 where: short stacking energy: -222.471 Base-Backbone interact. energy: -0.629 local terms energy: -218.309510 where: bonds (distance) C4'-P energy: -37.425 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -66.064 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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -622.739284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.739284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.739284 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -197.266 Base-Backbone interact. energy: -0.862 local terms energy: -211.559435 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -537.088510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.088510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.088510 (E_RNA) where: Base-Base interactions energy: -360.520 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.222 local terms energy: -176.346601 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -514.688338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.688338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.688338 (E_RNA) where: Base-Base interactions energy: -346.291 where: short stacking energy: -144.160 Base-Backbone interact. energy: 0.497 local terms energy: -168.895147 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -22.620 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: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -441.591233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.591233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.591233 (E_RNA) where: Base-Base interactions energy: -294.475 where: short stacking energy: -119.623 Base-Backbone interact. energy: 6.920 local terms energy: -154.035736 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -18.841 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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -359.214648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.214648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.214648 (E_RNA) where: Base-Base interactions energy: -217.403 where: short stacking energy: -109.146 Base-Backbone interact. energy: -1.380 local terms energy: -140.432504 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -17.294 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: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -794.900248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.900248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.900248 (E_RNA) where: Base-Base interactions energy: -537.476 where: short stacking energy: -242.642 Base-Backbone interact. energy: -0.419 local terms energy: -257.005536 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -74.369 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: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -798.313382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.313382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.313382 (E_RNA) where: Base-Base interactions energy: -550.001 where: short stacking energy: -245.037 Base-Backbone interact. energy: 0.436 local terms energy: -248.748898 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -804.192360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.192360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.192360 (E_RNA) where: Base-Base interactions energy: -556.774 where: short stacking energy: -241.149 Base-Backbone interact. energy: -0.071 local terms energy: -247.347592 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -71.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -708.676403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.676403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.676403 (E_RNA) where: Base-Base interactions energy: -492.967 where: short stacking energy: -208.383 Base-Backbone interact. energy: -0.492 local terms energy: -215.217210 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -697.240014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.240014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.240014 (E_RNA) where: Base-Base interactions energy: -479.531 where: short stacking energy: -220.161 Base-Backbone interact. energy: -0.802 local terms energy: -216.907415 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -63.395 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: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -642.925581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.925581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.925581 (E_RNA) where: Base-Base interactions energy: -427.404 where: short stacking energy: -212.992 Base-Backbone interact. energy: -0.137 local terms energy: -215.385028 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -60.387 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -554.424779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.424779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.424779 (E_RNA) where: Base-Base interactions energy: -378.299 where: short stacking energy: -161.270 Base-Backbone interact. energy: 0.805 local terms energy: -176.930516 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -549.854765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.854765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.854765 (E_RNA) where: Base-Base interactions energy: -381.841 where: short stacking energy: -165.466 Base-Backbone interact. energy: 0.432 local terms energy: -168.445791 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -469.406841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.406841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.406841 (E_RNA) where: Base-Base interactions energy: -296.111 where: short stacking energy: -138.110 Base-Backbone interact. energy: -1.046 local terms energy: -172.250230 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -374.138245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.138245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.138245 (E_RNA) where: Base-Base interactions energy: -218.092 where: short stacking energy: -111.904 Base-Backbone interact. energy: -0.465 local terms energy: -155.581065 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -21.530 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: 406 Temperature: 0.900000 Total energy: -811.189252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.189252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.189252 (E_RNA) where: Base-Base interactions energy: -559.686 where: short stacking energy: -249.503 Base-Backbone interact. energy: -0.627 local terms energy: -250.876636 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -69.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -795.227781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.227781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.227781 (E_RNA) where: Base-Base interactions energy: -542.924 where: short stacking energy: -244.581 Base-Backbone interact. energy: -1.000 local terms energy: -251.303611 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -75.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -793.777893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.777893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.777893 (E_RNA) where: Base-Base interactions energy: -550.480 where: short stacking energy: -240.869 Base-Backbone interact. energy: -0.607 local terms energy: -242.690492 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -71.939 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -709.430400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.430400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.430400 (E_RNA) where: Base-Base interactions energy: -487.935 where: short stacking energy: -209.008 Base-Backbone interact. energy: -0.512 local terms energy: -220.982798 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -30.359 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: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -693.680941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.680941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.680941 (E_RNA) where: Base-Base interactions energy: -473.816 where: short stacking energy: -209.850 Base-Backbone interact. energy: -1.275 local terms energy: -218.589868 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -60.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -678.950078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.950078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.950078 (E_RNA) where: Base-Base interactions energy: -458.810 where: short stacking energy: -221.915 Base-Backbone interact. energy: -1.052 local terms energy: -219.088283 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -63.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -588.447729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.447729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.447729 (E_RNA) where: Base-Base interactions energy: -404.800 where: short stacking energy: -162.861 Base-Backbone interact. energy: -1.506 local terms energy: -182.142421 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -523.328865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.328865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.328865 (E_RNA) where: Base-Base interactions energy: -345.616 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.964 local terms energy: -176.749306 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -416.754165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.754165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.754165 (E_RNA) where: Base-Base interactions energy: -270.608 where: short stacking energy: -120.268 Base-Backbone interact. energy: 1.080 local terms energy: -147.226514 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -13.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -365.155135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.155135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.155135 (E_RNA) where: Base-Base interactions energy: -215.593 where: short stacking energy: -106.482 Base-Backbone interact. energy: -0.424 local terms energy: -149.138104 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -17.379 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: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -816.453384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.453384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.453384 (E_RNA) where: Base-Base interactions energy: -568.379 where: short stacking energy: -250.599 Base-Backbone interact. energy: -1.134 local terms energy: -246.940194 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -69.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -816.510128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.510128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.510128 (E_RNA) where: Base-Base interactions energy: -575.156 where: short stacking energy: -249.482 Base-Backbone interact. energy: -0.832 local terms energy: -240.521729 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -29.710 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -759.663878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.663878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.663878 (E_RNA) where: Base-Base interactions energy: -529.495 where: short stacking energy: -235.806 Base-Backbone interact. energy: -0.600 local terms energy: -229.568357 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -73.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -707.145124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.145124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.145124 (E_RNA) where: Base-Base interactions energy: -478.043 where: short stacking energy: -201.357 Base-Backbone interact. energy: -0.910 local terms energy: -228.192115 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -61.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -702.161171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.161171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.161171 (E_RNA) where: Base-Base interactions energy: -485.625 where: short stacking energy: -220.879 Base-Backbone interact. energy: -0.624 local terms energy: -215.912184 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -60.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -646.503559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.503559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.503559 (E_RNA) where: Base-Base interactions energy: -458.054 where: short stacking energy: -214.355 Base-Backbone interact. energy: -1.179 local terms energy: -187.270492 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -61.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -604.445774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.445774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.445774 (E_RNA) where: Base-Base interactions energy: -425.466 where: short stacking energy: -177.455 Base-Backbone interact. energy: -1.255 local terms energy: -177.724581 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -30.902 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: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -573.525092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.525092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.525092 (E_RNA) where: Base-Base interactions energy: -403.192 where: short stacking energy: -172.246 Base-Backbone interact. energy: 0.518 local terms energy: -170.850407 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -43.093 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: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -451.905570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.905570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.905570 (E_RNA) where: Base-Base interactions energy: -301.063 where: short stacking energy: -125.909 Base-Backbone interact. energy: -1.816 local terms energy: -149.026844 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -355.818628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.818628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.818628 (E_RNA) where: Base-Base interactions energy: -221.403 where: short stacking energy: -109.819 Base-Backbone interact. energy: 0.143 local terms energy: -134.559147 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -12.955 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: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -809.233531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.233531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.233531 (E_RNA) where: Base-Base interactions energy: -554.856 where: short stacking energy: -253.764 Base-Backbone interact. energy: -0.464 local terms energy: -253.913265 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -72.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -812.000817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.000817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.000817 (E_RNA) where: Base-Base interactions energy: -560.309 where: short stacking energy: -241.884 Base-Backbone interact. energy: -0.882 local terms energy: -250.809754 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -739.854947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.854947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.854947 (E_RNA) where: Base-Base interactions energy: -520.363 where: short stacking energy: -236.245 Base-Backbone interact. energy: -0.478 local terms energy: -219.013780 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -765.107397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.107397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.107397 (E_RNA) where: Base-Base interactions energy: -518.928 where: short stacking energy: -224.233 Base-Backbone interact. energy: 0.078 local terms energy: -246.257390 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -67.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -707.908245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.908245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.908245 (E_RNA) where: Base-Base interactions energy: -489.859 where: short stacking energy: -218.620 Base-Backbone interact. energy: -0.024 local terms energy: -218.024694 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -29.873 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: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -648.147540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.147540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.147540 (E_RNA) where: Base-Base interactions energy: -443.132 where: short stacking energy: -215.658 Base-Backbone interact. energy: -0.444 local terms energy: -204.571226 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -67.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -611.913792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.913792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.913792 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -194.848 Base-Backbone interact. energy: 0.176 local terms energy: -193.732946 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -565.502423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.502423 (E_RNA) where: Base-Base interactions energy: -390.361 where: short stacking energy: -166.181 Base-Backbone interact. energy: 0.912 local terms energy: -176.053254 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -35.125 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: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -462.965797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.965797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.965797 (E_RNA) where: Base-Base interactions energy: -304.847 where: short stacking energy: -130.930 Base-Backbone interact. energy: -1.413 local terms energy: -156.705502 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -21.237 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: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -350.085982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.085982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.085982 (E_RNA) where: Base-Base interactions energy: -221.292 where: short stacking energy: -96.710 Base-Backbone interact. energy: -0.910 local terms energy: -127.884514 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -815.577865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.577865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.577865 (E_RNA) where: Base-Base interactions energy: -563.173 where: short stacking energy: -246.010 Base-Backbone interact. energy: 0.107 local terms energy: -252.512350 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -67.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -826.524564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.524564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.524564 (E_RNA) where: Base-Base interactions energy: -581.198 where: short stacking energy: -252.594 Base-Backbone interact. energy: 0.534 local terms energy: -245.859650 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -66.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -731.105645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.105645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.105645 (E_RNA) where: Base-Base interactions energy: -505.100 where: short stacking energy: -221.877 Base-Backbone interact. energy: -1.411 local terms energy: -224.594653 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -59.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -743.426093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.426093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.426093 (E_RNA) where: Base-Base interactions energy: -503.450 where: short stacking energy: -236.646 Base-Backbone interact. energy: 0.010 local terms energy: -239.986075 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -32.896 tors. eta vs tors. theta energy: -66.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -736.877340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.877340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.877340 (E_RNA) where: Base-Base interactions energy: -500.384 where: short stacking energy: -225.530 Base-Backbone interact. energy: -0.765 local terms energy: -235.727997 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -68.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -646.859624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.859624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.859624 (E_RNA) where: Base-Base interactions energy: -430.981 where: short stacking energy: -198.693 Base-Backbone interact. energy: -0.240 local terms energy: -215.638332 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -64.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -641.327739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.327739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.327739 (E_RNA) where: Base-Base interactions energy: -443.503 where: short stacking energy: -188.492 Base-Backbone interact. energy: -0.986 local terms energy: -196.839613 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -602.833241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.833241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.833241 (E_RNA) where: Base-Base interactions energy: -418.399 where: short stacking energy: -191.070 Base-Backbone interact. energy: -0.686 local terms energy: -183.747942 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -40.828 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: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -493.486358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.486358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.486358 (E_RNA) where: Base-Base interactions energy: -333.602 where: short stacking energy: -152.326 Base-Backbone interact. energy: -1.434 local terms energy: -158.450203 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -31.745 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: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -347.141716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.141716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.141716 (E_RNA) where: Base-Base interactions energy: -188.464 where: short stacking energy: -115.285 Base-Backbone interact. energy: -0.580 local terms energy: -158.097385 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -18.812 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: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -813.777710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.777710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.777710 (E_RNA) where: Base-Base interactions energy: -562.673 where: short stacking energy: -255.295 Base-Backbone interact. energy: -0.899 local terms energy: -250.205901 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -74.112 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: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -827.228722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.228722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.228722 (E_RNA) where: Base-Base interactions energy: -578.144 where: short stacking energy: -246.690 Base-Backbone interact. energy: -0.458 local terms energy: -248.626074 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -73.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -754.840759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.840759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.840759 (E_RNA) where: Base-Base interactions energy: -523.635 where: short stacking energy: -236.983 Base-Backbone interact. energy: 0.288 local terms energy: -231.493358 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -65.774 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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -735.018806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.018806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.018806 (E_RNA) where: Base-Base interactions energy: -513.798 where: short stacking energy: -203.319 Base-Backbone interact. energy: -0.488 local terms energy: -220.732396 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -701.809296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.809296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.809296 (E_RNA) where: Base-Base interactions energy: -465.541 where: short stacking energy: -213.266 Base-Backbone interact. energy: 1.542 local terms energy: -237.810196 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -68.458 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: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -645.640442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.640442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.640442 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -196.104 Base-Backbone interact. energy: -1.029 local terms energy: -210.007435 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -33.186 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: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -631.666230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.666230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.666230 (E_RNA) where: Base-Base interactions energy: -433.884 where: short stacking energy: -181.081 Base-Backbone interact. energy: -1.542 local terms energy: -196.240976 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -573.727827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.727827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.727827 (E_RNA) where: Base-Base interactions energy: -403.847 where: short stacking energy: -167.218 Base-Backbone interact. energy: 0.225 local terms energy: -170.105665 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -36.221 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: 410 Temperature: 1.300000 Total energy: -509.399952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.399952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.399952 (E_RNA) where: Base-Base interactions energy: -331.935 where: short stacking energy: -141.770 Base-Backbone interact. energy: -0.807 local terms energy: -176.658522 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -339.901888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.901888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.901888 (E_RNA) where: Base-Base interactions energy: -202.187 where: short stacking energy: -99.738 Base-Backbone interact. energy: -2.780 local terms energy: -134.935090 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -34.189 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -812.504652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.504652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.504652 (E_RNA) where: Base-Base interactions energy: -559.340 where: short stacking energy: -250.652 Base-Backbone interact. energy: 1.565 local terms energy: -254.729598 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -71.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -830.023679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.023679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.023679 (E_RNA) where: Base-Base interactions energy: -581.246 where: short stacking energy: -259.869 Base-Backbone interact. energy: -0.520 local terms energy: -248.257273 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -80.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -745.640177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.640177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.640177 (E_RNA) where: Base-Base interactions energy: -506.215 where: short stacking energy: -236.121 Base-Backbone interact. energy: -0.989 local terms energy: -238.436091 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -64.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -728.641376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.641376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.641376 (E_RNA) where: Base-Base interactions energy: -504.660 where: short stacking energy: -224.444 Base-Backbone interact. energy: -0.536 local terms energy: -223.445048 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -65.471 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: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -711.265823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.265823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.265823 (E_RNA) where: Base-Base interactions energy: -484.101 where: short stacking energy: -217.709 Base-Backbone interact. energy: -1.496 local terms energy: -225.668156 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -64.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -644.700889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.700889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.700889 (E_RNA) where: Base-Base interactions energy: -438.277 where: short stacking energy: -205.029 Base-Backbone interact. energy: -0.148 local terms energy: -206.276634 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -64.418 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: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -586.151130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.151130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151130 (E_RNA) where: Base-Base interactions energy: -386.238 where: short stacking energy: -174.056 Base-Backbone interact. energy: -1.309 local terms energy: -198.604428 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -41.624 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -556.302313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.302313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.302313 (E_RNA) where: Base-Base interactions energy: -367.346 where: short stacking energy: -164.979 Base-Backbone interact. energy: 0.180 local terms energy: -189.136463 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -533.043601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.043601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.043601 (E_RNA) where: Base-Base interactions energy: -349.396 where: short stacking energy: -164.829 Base-Backbone interact. energy: 0.198 local terms energy: -183.845908 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -343.732144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.732144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.732144 (E_RNA) where: Base-Base interactions energy: -197.509 where: short stacking energy: -101.285 Base-Backbone interact. energy: 0.510 local terms energy: -146.732600 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -806.832717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.832717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.832717 (E_RNA) where: Base-Base interactions energy: -562.912 where: short stacking energy: -257.521 Base-Backbone interact. energy: -0.526 local terms energy: -243.395030 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -69.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -825.068143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.068143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.068143 (E_RNA) where: Base-Base interactions energy: -582.758 where: short stacking energy: -250.514 Base-Backbone interact. energy: -0.128 local terms energy: -242.181977 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -79.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -757.104016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.104016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.104016 (E_RNA) where: Base-Base interactions energy: -520.382 where: short stacking energy: -227.763 Base-Backbone interact. energy: -0.954 local terms energy: -235.767959 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -66.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -718.106533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.106533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.106533 (E_RNA) where: Base-Base interactions energy: -494.494 where: short stacking energy: -216.714 Base-Backbone interact. energy: -0.519 local terms energy: -223.093567 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -46.738 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -63.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -731.126566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.126566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.126566 (E_RNA) where: Base-Base interactions energy: -502.027 where: short stacking energy: -242.723 Base-Backbone interact. energy: -0.131 local terms energy: -228.969199 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -65.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -648.206319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.206319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.206319 (E_RNA) where: Base-Base interactions energy: -429.803 where: short stacking energy: -196.205 Base-Backbone interact. energy: -0.191 local terms energy: -218.211801 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -65.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -603.111899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.111899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.111899 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -186.195 Base-Backbone interact. energy: -0.305 local terms energy: -190.406399 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -44.438 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: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -596.127910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.127910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.127910 (E_RNA) where: Base-Base interactions energy: -392.056 where: short stacking energy: -176.664 Base-Backbone interact. energy: -1.968 local terms energy: -202.104594 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -40.198 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: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -512.446241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.446241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.446241 (E_RNA) where: Base-Base interactions energy: -341.148 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.952 local terms energy: -170.346021 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -389.988422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.988422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.988422 (E_RNA) where: Base-Base interactions energy: -238.428 where: short stacking energy: -107.499 Base-Backbone interact. energy: -0.723 local terms energy: -150.836825 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -14.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -807.381440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.381440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.381440 (E_RNA) where: Base-Base interactions energy: -561.935 where: short stacking energy: -249.371 Base-Backbone interact. energy: -0.845 local terms energy: -244.601789 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -63.430 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: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -835.523928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.523928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.523928 (E_RNA) where: Base-Base interactions energy: -582.596 where: short stacking energy: -254.487 Base-Backbone interact. energy: -0.351 local terms energy: -252.576385 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -79.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -763.423596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.423596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.423596 (E_RNA) where: Base-Base interactions energy: -522.309 where: short stacking energy: -219.020 Base-Backbone interact. energy: -0.818 local terms energy: -240.296898 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -62.468 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -724.786679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.786679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.786679 (E_RNA) where: Base-Base interactions energy: -483.975 where: short stacking energy: -228.494 Base-Backbone interact. energy: 1.057 local terms energy: -241.868569 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -738.542081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.542081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.542081 (E_RNA) where: Base-Base interactions energy: -506.171 where: short stacking energy: -243.185 Base-Backbone interact. energy: -0.249 local terms energy: -232.121868 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -73.165 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: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -633.964833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.964833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.964833 (E_RNA) where: Base-Base interactions energy: -438.472 where: short stacking energy: -193.075 Base-Backbone interact. energy: -0.243 local terms energy: -195.249991 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -590.355504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.355504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.355504 (E_RNA) where: Base-Base interactions energy: -406.522 where: short stacking energy: -183.920 Base-Backbone interact. energy: -0.638 local terms energy: -183.195829 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -577.512068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.512068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.512068 (E_RNA) where: Base-Base interactions energy: -410.210 where: short stacking energy: -173.993 Base-Backbone interact. energy: 0.144 local terms energy: -167.446166 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -552.126283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.126283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.126283 (E_RNA) where: Base-Base interactions energy: -383.061 where: short stacking energy: -165.841 Base-Backbone interact. energy: 0.880 local terms energy: -169.944881 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -342.789142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.789142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.789142 (E_RNA) where: Base-Base interactions energy: -208.534 where: short stacking energy: -95.216 Base-Backbone interact. energy: -0.889 local terms energy: -133.366050 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -7.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -812.489075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.489075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.489075 (E_RNA) where: Base-Base interactions energy: -563.629 where: short stacking energy: -255.092 Base-Backbone interact. energy: -0.598 local terms energy: -248.262448 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -70.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -828.155855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.155855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.155855 (E_RNA) where: Base-Base interactions energy: -584.265 where: short stacking energy: -258.664 Base-Backbone interact. energy: 0.997 local terms energy: -244.887515 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -74.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -743.481710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.481710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.481710 (E_RNA) where: Base-Base interactions energy: -530.103 where: short stacking energy: -230.282 Base-Backbone interact. energy: -0.442 local terms energy: -212.936260 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -67.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -720.622291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.622291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.622291 (E_RNA) where: Base-Base interactions energy: -490.257 where: short stacking energy: -221.599 Base-Backbone interact. energy: -0.871 local terms energy: -229.494084 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -57.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -724.058950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.058950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.058950 (E_RNA) where: Base-Base interactions energy: -501.298 where: short stacking energy: -237.269 Base-Backbone interact. energy: -0.984 local terms energy: -221.776311 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -68.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -593.074669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.074669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.074669 (E_RNA) where: Base-Base interactions energy: -400.893 where: short stacking energy: -174.603 Base-Backbone interact. energy: 0.365 local terms energy: -192.546809 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -605.753795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.753795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.753795 (E_RNA) where: Base-Base interactions energy: -411.695 where: short stacking energy: -195.634 Base-Backbone interact. energy: -0.217 local terms energy: -193.841762 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -557.847481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.847481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.847481 (E_RNA) where: Base-Base interactions energy: -374.563 where: short stacking energy: -161.238 Base-Backbone interact. energy: 1.639 local terms energy: -184.923787 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -569.030196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.030196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.030196 (E_RNA) where: Base-Base interactions energy: -375.467 where: short stacking energy: -165.658 Base-Backbone interact. energy: 0.194 local terms energy: -193.756865 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -368.485183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.485183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.485183 (E_RNA) where: Base-Base interactions energy: -224.568 where: short stacking energy: -120.978 Base-Backbone interact. energy: -0.427 local terms energy: -143.490160 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -21.006 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: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -814.319730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.319730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.319730 (E_RNA) where: Base-Base interactions energy: -562.705 where: short stacking energy: -244.985 Base-Backbone interact. energy: -0.986 local terms energy: -250.628411 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -72.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -818.064193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.064193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.064193 (E_RNA) where: Base-Base interactions energy: -572.337 where: short stacking energy: -255.770 Base-Backbone interact. energy: 1.071 local terms energy: -246.798843 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -73.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -739.092386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.092386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.092386 (E_RNA) where: Base-Base interactions energy: -512.789 where: short stacking energy: -231.091 Base-Backbone interact. energy: -0.493 local terms energy: -225.810266 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -65.948 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: 415 Temperature: 1.050000 Total energy: -741.019068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.019068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.019068 (E_RNA) where: Base-Base interactions energy: -495.701 where: short stacking energy: -244.836 Base-Backbone interact. energy: -0.280 local terms energy: -245.038579 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -74.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -693.207901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.207901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.207901 (E_RNA) where: Base-Base interactions energy: -457.036 where: short stacking energy: -227.675 Base-Backbone interact. energy: -0.738 local terms energy: -235.434258 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -65.479 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: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -581.664458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.664458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664458 (E_RNA) where: Base-Base interactions energy: -374.159 where: short stacking energy: -184.609 Base-Backbone interact. energy: -0.500 local terms energy: -207.005435 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -575.528504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.528504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.528504 (E_RNA) where: Base-Base interactions energy: -386.969 where: short stacking energy: -176.494 Base-Backbone interact. energy: -0.506 local terms energy: -188.053611 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -560.253089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.253089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.253089 (E_RNA) where: Base-Base interactions energy: -373.935 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.557 local terms energy: -185.760552 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -31.490 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: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -585.232891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.232891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.232891 (E_RNA) where: Base-Base interactions energy: -406.691 where: short stacking energy: -178.195 Base-Backbone interact. energy: 0.419 local terms energy: -178.960748 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -42.861 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: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -352.051800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.051800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.051800 (E_RNA) where: Base-Base interactions energy: -215.595 where: short stacking energy: -102.642 Base-Backbone interact. energy: -0.252 local terms energy: -136.204748 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -838.792407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.792407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.792407 (E_RNA) where: Base-Base interactions energy: -593.730 where: short stacking energy: -250.010 Base-Backbone interact. energy: -0.088 local terms energy: -244.974582 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -74.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -803.738194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.738194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.738194 (E_RNA) where: Base-Base interactions energy: -566.282 where: short stacking energy: -254.392 Base-Backbone interact. energy: -0.578 local terms energy: -236.878193 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -46.031 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -70.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -742.332808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.332808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.332808 (E_RNA) where: Base-Base interactions energy: -505.843 where: short stacking energy: -226.686 Base-Backbone interact. energy: 0.851 local terms energy: -237.341462 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -64.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -740.721776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.721776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.721776 (E_RNA) where: Base-Base interactions energy: -503.500 where: short stacking energy: -244.179 Base-Backbone interact. energy: 0.277 local terms energy: -237.498510 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -74.991 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: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -683.367869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.367869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.367869 (E_RNA) where: Base-Base interactions energy: -463.584 where: short stacking energy: -212.585 Base-Backbone interact. energy: -0.328 local terms energy: -219.455477 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -609.442761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.442761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.442761 (E_RNA) where: Base-Base interactions energy: -426.083 where: short stacking energy: -185.108 Base-Backbone interact. energy: -0.911 local terms energy: -182.448940 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -591.591613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.591613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.591613 (E_RNA) where: Base-Base interactions energy: -397.128 where: short stacking energy: -177.112 Base-Backbone interact. energy: -0.072 local terms energy: -194.391345 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -48.748 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: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -559.517921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.517921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.517921 (E_RNA) where: Base-Base interactions energy: -393.927 where: short stacking energy: -167.637 Base-Backbone interact. energy: 0.122 local terms energy: -165.712708 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -541.052115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.052115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.052115 (E_RNA) where: Base-Base interactions energy: -385.708 where: short stacking energy: -159.862 Base-Backbone interact. energy: 1.627 local terms energy: -156.970800 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -35.276 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: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -376.123799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.123799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.123799 (E_RNA) where: Base-Base interactions energy: -224.504 where: short stacking energy: -103.390 Base-Backbone interact. energy: -0.546 local terms energy: -151.073844 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -12.394 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: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -836.191053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.191053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.191053 (E_RNA) where: Base-Base interactions energy: -573.302 where: short stacking energy: -255.301 Base-Backbone interact. energy: -0.561 local terms energy: -262.327830 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -78.046 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: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -792.143718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.143718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.143718 (E_RNA) where: Base-Base interactions energy: -554.229 where: short stacking energy: -246.807 Base-Backbone interact. energy: -0.378 local terms energy: -237.536678 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -66.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -758.912083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.912083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.912083 (E_RNA) where: Base-Base interactions energy: -513.895 where: short stacking energy: -237.647 Base-Backbone interact. energy: -1.152 local terms energy: -243.865213 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -67.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -746.833871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.833871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.833871 (E_RNA) where: Base-Base interactions energy: -512.081 where: short stacking energy: -252.806 Base-Backbone interact. energy: -0.076 local terms energy: -234.676590 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -72.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -684.564756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.564756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.564756 (E_RNA) where: Base-Base interactions energy: -456.098 where: short stacking energy: -207.798 Base-Backbone interact. energy: -0.411 local terms energy: -228.055119 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -574.098935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.098935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.098935 (E_RNA) where: Base-Base interactions energy: -383.746 where: short stacking energy: -187.288 Base-Backbone interact. energy: -0.861 local terms energy: -189.491990 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -44.414 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: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -576.639054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.639054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.639054 (E_RNA) where: Base-Base interactions energy: -375.352 where: short stacking energy: -153.552 Base-Backbone interact. energy: -0.775 local terms energy: -200.512132 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -578.470515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.470515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.470515 (E_RNA) where: Base-Base interactions energy: -418.328 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.834 local terms energy: -159.308700 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -531.888187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.888187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.888187 (E_RNA) where: Base-Base interactions energy: -373.672 where: short stacking energy: -141.488 Base-Backbone interact. energy: -0.707 local terms energy: -157.509409 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -380.458859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.458859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.458859 (E_RNA) where: Base-Base interactions energy: -224.640 where: short stacking energy: -108.723 Base-Backbone interact. energy: -0.974 local terms energy: -154.844691 where: bonds (distance) C4'-P energy: -33.667 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -805.707498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.707498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.707498 (E_RNA) where: Base-Base interactions energy: -568.848 where: short stacking energy: -245.767 Base-Backbone interact. energy: -1.272 local terms energy: -235.587225 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -70.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -815.015833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.015833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.015833 (E_RNA) where: Base-Base interactions energy: -564.392 where: short stacking energy: -251.940 Base-Backbone interact. energy: 0.054 local terms energy: -250.678072 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -77.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -747.375500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.375500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.375500 (E_RNA) where: Base-Base interactions energy: -500.258 where: short stacking energy: -235.597 Base-Backbone interact. energy: -0.679 local terms energy: -246.438138 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -73.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -732.063675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.063675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.063675 (E_RNA) where: Base-Base interactions energy: -498.684 where: short stacking energy: -227.447 Base-Backbone interact. energy: -0.711 local terms energy: -232.669124 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -69.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -701.954812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.954812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.954812 (E_RNA) where: Base-Base interactions energy: -474.015 where: short stacking energy: -212.843 Base-Backbone interact. energy: 1.370 local terms energy: -229.310599 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -587.344965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.344965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.344965 (E_RNA) where: Base-Base interactions energy: -411.131 where: short stacking energy: -174.996 Base-Backbone interact. energy: -0.989 local terms energy: -175.224883 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -577.576406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.576406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.576406 (E_RNA) where: Base-Base interactions energy: -388.258 where: short stacking energy: -184.499 Base-Backbone interact. energy: -0.115 local terms energy: -189.203628 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -588.549194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.549194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.549194 (E_RNA) where: Base-Base interactions energy: -424.124 where: short stacking energy: -171.953 Base-Backbone interact. energy: 1.099 local terms energy: -165.523850 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -36.999 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: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -512.994944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.994944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.994944 (E_RNA) where: Base-Base interactions energy: -363.686 where: short stacking energy: -140.516 Base-Backbone interact. energy: -1.222 local terms energy: -148.086539 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -15.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -345.517608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.517608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.517608 (E_RNA) where: Base-Base interactions energy: -215.443 where: short stacking energy: -111.185 Base-Backbone interact. energy: -0.597 local terms energy: -129.478020 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -15.170 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: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -809.395756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.395756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.395756 (E_RNA) where: Base-Base interactions energy: -554.401 where: short stacking energy: -263.045 Base-Backbone interact. energy: -1.171 local terms energy: -253.824302 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -71.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -830.155582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.155582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.155582 (E_RNA) where: Base-Base interactions energy: -568.165 where: short stacking energy: -250.423 Base-Backbone interact. energy: 0.116 local terms energy: -262.106257 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -77.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -760.073906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.073906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.073906 (E_RNA) where: Base-Base interactions energy: -530.151 where: short stacking energy: -252.887 Base-Backbone interact. energy: -1.618 local terms energy: -228.304298 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -65.906 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: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -689.375548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.375548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.375548 (E_RNA) where: Base-Base interactions energy: -459.940 where: short stacking energy: -209.308 Base-Backbone interact. energy: -0.183 local terms energy: -229.251731 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -58.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -686.370305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.370305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.370305 (E_RNA) where: Base-Base interactions energy: -480.124 where: short stacking energy: -209.537 Base-Backbone interact. energy: -1.450 local terms energy: -204.796206 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -52.957 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: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -580.717545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.717545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.717545 (E_RNA) where: Base-Base interactions energy: -369.018 where: short stacking energy: -165.886 Base-Backbone interact. energy: 0.318 local terms energy: -212.017876 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -45.626 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: 419 Temperature: 1.200000 Total energy: -614.767245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.767245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.767245 (E_RNA) where: Base-Base interactions energy: -425.869 where: short stacking energy: -187.072 Base-Backbone interact. energy: -0.742 local terms energy: -188.155728 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -588.125997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.125997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.125997 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -186.966 Base-Backbone interact. energy: -0.706 local terms energy: -168.732690 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -41.449 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: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -483.360538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.360538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.360538 (E_RNA) where: Base-Base interactions energy: -313.549 where: short stacking energy: -130.776 Base-Backbone interact. energy: -1.914 local terms energy: -167.896765 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -374.939496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.939496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.939496 (E_RNA) where: Base-Base interactions energy: -235.459 where: short stacking energy: -95.179 Base-Backbone interact. energy: -0.755 local terms energy: -138.726226 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -837.629119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.629119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.629119 (E_RNA) where: Base-Base interactions energy: -587.021 where: short stacking energy: -260.002 Base-Backbone interact. energy: -0.255 local terms energy: -250.353595 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -77.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -794.398160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.398160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.398160 (E_RNA) where: Base-Base interactions energy: -549.006 where: short stacking energy: -252.807 Base-Backbone interact. energy: -0.715 local terms energy: -244.676725 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -69.105 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: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -761.855887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.855887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.855887 (E_RNA) where: Base-Base interactions energy: -530.450 where: short stacking energy: -237.960 Base-Backbone interact. energy: 0.018 local terms energy: -231.424310 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -72.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -704.373164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.373164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.373164 (E_RNA) where: Base-Base interactions energy: -488.138 where: short stacking energy: -206.127 Base-Backbone interact. energy: -0.125 local terms energy: -216.109792 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -54.160 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -55.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -682.588610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.588610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.588610 (E_RNA) where: Base-Base interactions energy: -472.129 where: short stacking energy: -207.031 Base-Backbone interact. energy: -0.975 local terms energy: -209.484086 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -593.908579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.908579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.908579 (E_RNA) where: Base-Base interactions energy: -382.777 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.528 local terms energy: -210.602908 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -583.756173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.756173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.756173 (E_RNA) where: Base-Base interactions energy: -388.953 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.217 local terms energy: -194.585450 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -551.327579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.327579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.327579 (E_RNA) where: Base-Base interactions energy: -369.995 where: short stacking energy: -150.026 Base-Backbone interact. energy: 1.496 local terms energy: -182.829247 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -495.399529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.399529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.399529 (E_RNA) where: Base-Base interactions energy: -324.437 where: short stacking energy: -150.275 Base-Backbone interact. energy: 0.418 local terms energy: -171.380815 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -31.905 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: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -398.693257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.693257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.693257 (E_RNA) where: Base-Base interactions energy: -251.069 where: short stacking energy: -115.153 Base-Backbone interact. energy: -0.163 local terms energy: -147.460982 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -833.932156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.932156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.932156 (E_RNA) where: Base-Base interactions energy: -569.437 where: short stacking energy: -257.712 Base-Backbone interact. energy: -1.051 local terms energy: -263.443375 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -76.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -797.755182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.755182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.755182 (E_RNA) where: Base-Base interactions energy: -545.269 where: short stacking energy: -241.049 Base-Backbone interact. energy: 0.253 local terms energy: -252.739258 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -37.936 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: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -746.752844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.752844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.752844 (E_RNA) where: Base-Base interactions energy: -498.436 where: short stacking energy: -242.379 Base-Backbone interact. energy: -0.502 local terms energy: -247.814083 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -74.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -712.987049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.987049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.987049 (E_RNA) where: Base-Base interactions energy: -485.566 where: short stacking energy: -208.345 Base-Backbone interact. energy: -0.773 local terms energy: -226.648117 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -687.829120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.829120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.829120 (E_RNA) where: Base-Base interactions energy: -469.819 where: short stacking energy: -204.527 Base-Backbone interact. energy: -1.544 local terms energy: -216.465644 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -590.771512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.771512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.771512 (E_RNA) where: Base-Base interactions energy: -411.353 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.513 local terms energy: -178.904647 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -541.901825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.901825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.901825 (E_RNA) where: Base-Base interactions energy: -350.716 where: short stacking energy: -169.250 Base-Backbone interact. energy: 0.244 local terms energy: -191.429491 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -44.585 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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -598.970911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.970911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.970911 (E_RNA) where: Base-Base interactions energy: -402.103 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.714 local terms energy: -196.153664 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -479.783037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.783037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.783037 (E_RNA) where: Base-Base interactions energy: -326.710 where: short stacking energy: -152.162 Base-Backbone interact. energy: -0.287 local terms energy: -152.785408 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -381.199807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.199807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.199807 (E_RNA) where: Base-Base interactions energy: -233.132 where: short stacking energy: -116.341 Base-Backbone interact. energy: 0.966 local terms energy: -149.033504 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -830.463401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.463401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.463401 (E_RNA) where: Base-Base interactions energy: -585.394 where: short stacking energy: -255.348 Base-Backbone interact. energy: -0.089 local terms energy: -244.981170 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -71.577 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: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -793.381858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.381858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.381858 (E_RNA) where: Base-Base interactions energy: -549.885 where: short stacking energy: -252.425 Base-Backbone interact. energy: -1.984 local terms energy: -241.513128 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -69.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -746.896644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.896644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.896644 (E_RNA) where: Base-Base interactions energy: -511.857 where: short stacking energy: -253.467 Base-Backbone interact. energy: -0.435 local terms energy: -234.604536 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -72.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -710.266247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.266247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.266247 (E_RNA) where: Base-Base interactions energy: -489.090 where: short stacking energy: -224.732 Base-Backbone interact. energy: -0.033 local terms energy: -221.143860 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -61.049 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: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -683.687608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.687608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.687608 (E_RNA) where: Base-Base interactions energy: -465.219 where: short stacking energy: -204.534 Base-Backbone interact. energy: 1.396 local terms energy: -219.864772 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -61.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -611.412759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.412759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.412759 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -188.202 Base-Backbone interact. energy: -1.735 local terms energy: -194.498625 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -609.642871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.642871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.642871 (E_RNA) where: Base-Base interactions energy: -424.158 where: short stacking energy: -188.269 Base-Backbone interact. energy: -1.858 local terms energy: -183.626543 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -43.899 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: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -516.063202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.063202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.063202 (E_RNA) where: Base-Base interactions energy: -341.990 where: short stacking energy: -153.313 Base-Backbone interact. energy: 0.346 local terms energy: -174.419769 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -475.748618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.748618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.748618 (E_RNA) where: Base-Base interactions energy: -294.111 where: short stacking energy: -151.581 Base-Backbone interact. energy: -0.892 local terms energy: -180.745643 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -355.141419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.141419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.141419 (E_RNA) where: Base-Base interactions energy: -224.258 where: short stacking energy: -110.332 Base-Backbone interact. energy: -1.543 local terms energy: -129.340837 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -829.873789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.873789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.873789 (E_RNA) where: Base-Base interactions energy: -568.587 where: short stacking energy: -268.644 Base-Backbone interact. energy: -0.053 local terms energy: -261.234202 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -75.185 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: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -797.881579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.881579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.881579 (E_RNA) where: Base-Base interactions energy: -546.010 where: short stacking energy: -241.152 Base-Backbone interact. energy: 0.464 local terms energy: -252.335638 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -36.084 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: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -752.229254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.229254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.229254 (E_RNA) where: Base-Base interactions energy: -508.301 where: short stacking energy: -230.899 Base-Backbone interact. energy: -0.114 local terms energy: -243.814252 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -72.391 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: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -702.430950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.430950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.430950 (E_RNA) where: Base-Base interactions energy: -482.679 where: short stacking energy: -217.682 Base-Backbone interact. energy: -0.119 local terms energy: -219.633312 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -56.025 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: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -723.190509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.190509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.190509 (E_RNA) where: Base-Base interactions energy: -500.536 where: short stacking energy: -219.877 Base-Backbone interact. energy: -0.520 local terms energy: -222.133972 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -62.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -617.505076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.505076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.505076 (E_RNA) where: Base-Base interactions energy: -430.380 where: short stacking energy: -169.858 Base-Backbone interact. energy: -1.076 local terms energy: -186.049255 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -601.144234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.144234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.144234 (E_RNA) where: Base-Base interactions energy: -416.028 where: short stacking energy: -165.905 Base-Backbone interact. energy: 1.016 local terms energy: -186.131652 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -42.394 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: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -492.180245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.180245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.180245 (E_RNA) where: Base-Base interactions energy: -312.633 where: short stacking energy: -148.829 Base-Backbone interact. energy: 0.064 local terms energy: -179.610959 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -456.099656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.099656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.099656 (E_RNA) where: Base-Base interactions energy: -304.741 where: short stacking energy: -127.990 Base-Backbone interact. energy: -0.152 local terms energy: -151.206833 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -21.574 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: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -368.762367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.762367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.762367 (E_RNA) where: Base-Base interactions energy: -229.208 where: short stacking energy: -113.961 Base-Backbone interact. energy: 5.633 local terms energy: -145.186747 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -821.730043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.730043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.730043 (E_RNA) where: Base-Base interactions energy: -567.408 where: short stacking energy: -250.670 Base-Backbone interact. energy: 0.958 local terms energy: -255.280033 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -32.905 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: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -791.454220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.454220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.454220 (E_RNA) where: Base-Base interactions energy: -544.902 where: short stacking energy: -234.918 Base-Backbone interact. energy: -0.465 local terms energy: -246.087599 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -28.161 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: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -737.362653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.362653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.362653 (E_RNA) where: Base-Base interactions energy: -506.351 where: short stacking energy: -230.844 Base-Backbone interact. energy: -0.387 local terms energy: -230.624367 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -63.084 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: 424 Temperature: 1.050000 Total energy: -740.106409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.106409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.106409 (E_RNA) where: Base-Base interactions energy: -493.716 where: short stacking energy: -229.957 Base-Backbone interact. energy: -0.042 local terms energy: -246.348417 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -75.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -724.482120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.482120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.482120 (E_RNA) where: Base-Base interactions energy: -497.875 where: short stacking energy: -217.621 Base-Backbone interact. energy: -1.958 local terms energy: -224.649086 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -58.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -639.308778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.308778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.308778 (E_RNA) where: Base-Base interactions energy: -436.675 where: short stacking energy: -181.300 Base-Backbone interact. energy: -1.669 local terms energy: -200.964995 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -645.480207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.480207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.480207 (E_RNA) where: Base-Base interactions energy: -446.248 where: short stacking energy: -199.619 Base-Backbone interact. energy: -1.473 local terms energy: -197.759155 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -54.301 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: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -544.921353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.921353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.921353 (E_RNA) where: Base-Base interactions energy: -365.137 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.567 local terms energy: -179.217218 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -519.947280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.947280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.947280 (E_RNA) where: Base-Base interactions energy: -345.333 where: short stacking energy: -177.681 Base-Backbone interact. energy: 1.294 local terms energy: -175.908909 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -41.190 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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -376.907484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.907484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.907484 (E_RNA) where: Base-Base interactions energy: -229.066 where: short stacking energy: -107.599 Base-Backbone interact. energy: -0.946 local terms energy: -146.894826 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -13.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -815.572591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.572591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.572591 (E_RNA) where: Base-Base interactions energy: -576.697 where: short stacking energy: -255.274 Base-Backbone interact. energy: -1.352 local terms energy: -237.523668 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -71.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -773.745549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.745549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.745549 (E_RNA) where: Base-Base interactions energy: -550.332 where: short stacking energy: -225.911 Base-Backbone interact. energy: -0.865 local terms energy: -222.548531 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -33.819 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: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -735.948139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.948139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.948139 (E_RNA) where: Base-Base interactions energy: -519.708 where: short stacking energy: -217.258 Base-Backbone interact. energy: -0.632 local terms energy: -215.608503 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -60.119 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: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -741.481540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.481540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.481540 (E_RNA) where: Base-Base interactions energy: -510.520 where: short stacking energy: -232.511 Base-Backbone interact. energy: -0.342 local terms energy: -230.618693 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -27.553 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: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -711.823728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.823728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.823728 (E_RNA) where: Base-Base interactions energy: -462.223 where: short stacking energy: -217.716 Base-Backbone interact. energy: -0.748 local terms energy: -248.853337 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -33.769 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -629.923159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.923159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.923159 (E_RNA) where: Base-Base interactions energy: -433.911 where: short stacking energy: -189.943 Base-Backbone interact. energy: -0.390 local terms energy: -195.621907 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -44.284 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: 425 Temperature: 1.200000 Total energy: -627.820408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.820408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.820408 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -196.597 Base-Backbone interact. energy: -0.005 local terms energy: -188.732868 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -47.596 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: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -515.567481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.567481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.567481 (E_RNA) where: Base-Base interactions energy: -330.930 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.555 local terms energy: -184.082541 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -25.930 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: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -473.691452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.691452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.691452 (E_RNA) where: Base-Base interactions energy: -315.410 where: short stacking energy: -138.276 Base-Backbone interact. energy: -0.474 local terms energy: -157.806537 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -25.415 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: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -396.900394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.900394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.900394 (E_RNA) where: Base-Base interactions energy: -252.114 where: short stacking energy: -126.906 Base-Backbone interact. energy: -0.282 local terms energy: -144.504344 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -816.495423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.495423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.495423 (E_RNA) where: Base-Base interactions energy: -566.091 where: short stacking energy: -249.410 Base-Backbone interact. energy: -0.656 local terms energy: -249.748386 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -76.258 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: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -771.247459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.247459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.247459 (E_RNA) where: Base-Base interactions energy: -532.748 where: short stacking energy: -236.543 Base-Backbone interact. energy: -0.756 local terms energy: -237.743381 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -64.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -779.692084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.692084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.692084 (E_RNA) where: Base-Base interactions energy: -539.298 where: short stacking energy: -232.681 Base-Backbone interact. energy: -1.267 local terms energy: -239.126860 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -65.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -726.506330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.506330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.506330 (E_RNA) where: Base-Base interactions energy: -517.340 where: short stacking energy: -227.613 Base-Backbone interact. energy: -0.284 local terms energy: -208.882139 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -57.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -723.815374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.815374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.815374 (E_RNA) where: Base-Base interactions energy: -482.588 where: short stacking energy: -226.707 Base-Backbone interact. energy: 0.383 local terms energy: -241.610088 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -71.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -629.098973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.098973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.098973 (E_RNA) where: Base-Base interactions energy: -430.239 where: short stacking energy: -175.141 Base-Backbone interact. energy: -0.163 local terms energy: -198.696694 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -595.357719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.357719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.357719 (E_RNA) where: Base-Base interactions energy: -387.741 where: short stacking energy: -178.084 Base-Backbone interact. energy: -1.702 local terms energy: -205.914698 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -50.772 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: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -597.187934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.187934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.187934 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -149.807 Base-Backbone interact. energy: -1.860 local terms energy: -176.728708 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -373.109997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.109997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.109997 (E_RNA) where: Base-Base interactions energy: -219.204 where: short stacking energy: -103.721 Base-Backbone interact. energy: -1.189 local terms energy: -152.716841 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -12.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -437.461430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.461430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.461430 (E_RNA) where: Base-Base interactions energy: -276.761 where: short stacking energy: -112.504 Base-Backbone interact. energy: 1.675 local terms energy: -162.374855 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -815.512707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.512707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.512707 (E_RNA) where: Base-Base interactions energy: -567.030 where: short stacking energy: -248.667 Base-Backbone interact. energy: -0.066 local terms energy: -248.416529 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -73.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -785.737715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.737715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.737715 (E_RNA) where: Base-Base interactions energy: -555.685 where: short stacking energy: -241.814 Base-Backbone interact. energy: 1.037 local terms energy: -231.088926 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -70.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -783.384056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.384056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.384056 (E_RNA) where: Base-Base interactions energy: -544.918 where: short stacking energy: -236.510 Base-Backbone interact. energy: -0.714 local terms energy: -237.752249 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -37.249 tors. eta vs tors. theta energy: -64.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -730.415183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.415183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.415183 (E_RNA) where: Base-Base interactions energy: -509.333 where: short stacking energy: -220.347 Base-Backbone interact. energy: 1.099 local terms energy: -222.181602 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -46.756 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -67.382 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: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -687.978497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.978497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.978497 (E_RNA) where: Base-Base interactions energy: -491.085 where: short stacking energy: -212.927 Base-Backbone interact. energy: 0.569 local terms energy: -197.462507 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -54.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -639.110071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.110071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.110071 (E_RNA) where: Base-Base interactions energy: -438.006 where: short stacking energy: -182.548 Base-Backbone interact. energy: -0.812 local terms energy: -200.292155 where: bonds (distance) C4'-P energy: -42.577 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -589.292349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.292349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292349 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -179.532 Base-Backbone interact. energy: 0.825 local terms energy: -200.349379 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -47.563 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: 427 Temperature: 1.250000 Total energy: -589.415982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.415982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.415982 (E_RNA) where: Base-Base interactions energy: -416.939 where: short stacking energy: -166.962 Base-Backbone interact. energy: -2.525 local terms energy: -169.952180 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -18.951 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: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -400.201780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.201780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.201780 (E_RNA) where: Base-Base interactions energy: -251.483 where: short stacking energy: -95.883 Base-Backbone interact. energy: 1.099 local terms energy: -149.817026 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -470.992641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.992641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.992641 (E_RNA) where: Base-Base interactions energy: -313.338 where: short stacking energy: -133.797 Base-Backbone interact. energy: -1.684 local terms energy: -155.970204 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -19.275 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: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -828.015683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.015683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.015683 (E_RNA) where: Base-Base interactions energy: -569.755 where: short stacking energy: -257.380 Base-Backbone interact. energy: 1.123 local terms energy: -259.384118 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -77.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -782.383595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.383595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.383595 (E_RNA) where: Base-Base interactions energy: -550.248 where: short stacking energy: -240.805 Base-Backbone interact. energy: -0.545 local terms energy: -231.590589 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -24.747 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: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -756.433333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.433333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.433333 (E_RNA) where: Base-Base interactions energy: -528.907 where: short stacking energy: -250.346 Base-Backbone interact. energy: 0.628 local terms energy: -228.154357 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -68.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -749.250485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.250485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.250485 (E_RNA) where: Base-Base interactions energy: -532.421 where: short stacking energy: -236.732 Base-Backbone interact. energy: -0.920 local terms energy: -215.909489 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -63.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -683.501309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.501309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.501309 (E_RNA) where: Base-Base interactions energy: -468.272 where: short stacking energy: -218.855 Base-Backbone interact. energy: 1.374 local terms energy: -216.603700 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -638.558403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.558403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.558403 (E_RNA) where: Base-Base interactions energy: -441.045 where: short stacking energy: -191.137 Base-Backbone interact. energy: -0.290 local terms energy: -197.223471 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -47.863 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: 428 Temperature: 1.200000 Total energy: -612.760125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.760125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.760125 (E_RNA) where: Base-Base interactions energy: -426.018 where: short stacking energy: -177.720 Base-Backbone interact. energy: -3.191 local terms energy: -183.551061 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -613.304138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.304138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.304138 (E_RNA) where: Base-Base interactions energy: -424.086 where: short stacking energy: -199.493 Base-Backbone interact. energy: -0.323 local terms energy: -188.894995 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -482.512209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.512209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.512209 (E_RNA) where: Base-Base interactions energy: -298.508 where: short stacking energy: -126.743 Base-Backbone interact. energy: -2.619 local terms energy: -181.384965 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -29.035 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: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -415.029084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.029084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.029084 (E_RNA) where: Base-Base interactions energy: -255.292 where: short stacking energy: -129.825 Base-Backbone interact. energy: -1.078 local terms energy: -158.659340 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -28.832 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: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -839.512672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.512672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.512672 (E_RNA) where: Base-Base interactions energy: -592.733 where: short stacking energy: -267.160 Base-Backbone interact. energy: -1.069 local terms energy: -245.710703 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -75.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -789.498845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.498845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.498845 (E_RNA) where: Base-Base interactions energy: -552.875 where: short stacking energy: -239.040 Base-Backbone interact. energy: -0.584 local terms energy: -236.039394 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -68.760 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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -746.756179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.756179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.756179 (E_RNA) where: Base-Base interactions energy: -512.874 where: short stacking energy: -239.034 Base-Backbone interact. energy: -1.784 local terms energy: -232.097280 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -65.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -741.153628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.153628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.153628 (E_RNA) where: Base-Base interactions energy: -533.253 where: short stacking energy: -214.841 Base-Backbone interact. energy: -0.881 local terms energy: -207.020181 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -55.597 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: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -669.878688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.878688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.878688 (E_RNA) where: Base-Base interactions energy: -441.496 where: short stacking energy: -197.499 Base-Backbone interact. energy: -0.059 local terms energy: -228.323260 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -59.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -647.985275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.985275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.985275 (E_RNA) where: Base-Base interactions energy: -456.920 where: short stacking energy: -187.455 Base-Backbone interact. energy: -2.244 local terms energy: -188.820957 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -47.583 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: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -625.521346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.521346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.521346 (E_RNA) where: Base-Base interactions energy: -439.427 where: short stacking energy: -183.878 Base-Backbone interact. energy: -0.590 local terms energy: -185.504323 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -44.155 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -583.905853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.905853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.905853 (E_RNA) where: Base-Base interactions energy: -405.286 where: short stacking energy: -183.361 Base-Backbone interact. energy: -0.046 local terms energy: -178.573019 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -445.755902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.755902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.755902 (E_RNA) where: Base-Base interactions energy: -294.738 where: short stacking energy: -130.994 Base-Backbone interact. energy: 0.475 local terms energy: -151.492743 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -409.185200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.185200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.185200 (E_RNA) where: Base-Base interactions energy: -261.657 where: short stacking energy: -119.029 Base-Backbone interact. energy: -0.464 local terms energy: -147.063638 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -837.847381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.847381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.847381 (E_RNA) where: Base-Base interactions energy: -585.242 where: short stacking energy: -255.341 Base-Backbone interact. energy: -0.841 local terms energy: -251.764343 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -77.037 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: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -781.047807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.047807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.047807 (E_RNA) where: Base-Base interactions energy: -547.657 where: short stacking energy: -244.184 Base-Backbone interact. energy: -0.478 local terms energy: -232.913082 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -66.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -760.745836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.745836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.745836 (E_RNA) where: Base-Base interactions energy: -527.102 where: short stacking energy: -245.387 Base-Backbone interact. energy: -0.823 local terms energy: -232.820095 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -71.322 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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -719.988413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.988413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.988413 (E_RNA) where: Base-Base interactions energy: -503.433 where: short stacking energy: -227.791 Base-Backbone interact. energy: -0.264 local terms energy: -216.291286 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -685.235768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.235768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.235768 (E_RNA) where: Base-Base interactions energy: -471.380 where: short stacking energy: -205.381 Base-Backbone interact. energy: 1.283 local terms energy: -215.139106 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -55.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -608.983466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.983466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.983466 (E_RNA) where: Base-Base interactions energy: -422.111 where: short stacking energy: -174.776 Base-Backbone interact. energy: 1.227 local terms energy: -188.099015 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -36.400 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: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -643.158101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.158101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.158101 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -193.359 Base-Backbone interact. energy: -1.242 local terms energy: -202.361736 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -51.882 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: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -566.367452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.367452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.367452 (E_RNA) where: Base-Base interactions energy: -383.936 where: short stacking energy: -163.656 Base-Backbone interact. energy: -1.550 local terms energy: -180.881812 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -24.562 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: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -499.338699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.338699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.338699 (E_RNA) where: Base-Base interactions energy: -335.390 where: short stacking energy: -145.670 Base-Backbone interact. energy: 2.541 local terms energy: -166.489469 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -370.436000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.436000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.436000 (E_RNA) where: Base-Base interactions energy: -215.087 where: short stacking energy: -111.059 Base-Backbone interact. energy: 0.649 local terms energy: -155.997430 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -823.012544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.012544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.012544 (E_RNA) where: Base-Base interactions energy: -564.452 where: short stacking energy: -254.338 Base-Backbone interact. energy: 0.089 local terms energy: -258.649929 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -46.897 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -81.372 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: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -776.702917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.702917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.702917 (E_RNA) where: Base-Base interactions energy: -532.095 where: short stacking energy: -241.034 Base-Backbone interact. energy: -0.097 local terms energy: -244.510503 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -66.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -767.355450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.355450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.355450 (E_RNA) where: Base-Base interactions energy: -542.256 where: short stacking energy: -240.811 Base-Backbone interact. energy: -0.532 local terms energy: -224.566815 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -67.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -732.440620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.440620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.440620 (E_RNA) where: Base-Base interactions energy: -506.143 where: short stacking energy: -219.602 Base-Backbone interact. energy: -3.493 local terms energy: -222.804730 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -64.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -673.741889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.741889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.741889 (E_RNA) where: Base-Base interactions energy: -451.815 where: short stacking energy: -209.650 Base-Backbone interact. energy: -1.942 local terms energy: -219.984559 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -60.968 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: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -632.980854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.980854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.980854 (E_RNA) where: Base-Base interactions energy: -432.199 where: short stacking energy: -178.805 Base-Backbone interact. energy: -0.086 local terms energy: -200.696130 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -44.357 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: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -610.243073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.243073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.243073 (E_RNA) where: Base-Base interactions energy: -411.617 where: short stacking energy: -182.318 Base-Backbone interact. energy: -0.985 local terms energy: -197.641680 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -37.042 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: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -598.804035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.804035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.804035 (E_RNA) where: Base-Base interactions energy: -402.818 where: short stacking energy: -180.285 Base-Backbone interact. energy: -1.056 local terms energy: -194.930299 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -47.040 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: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -487.569616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.569616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.569616 (E_RNA) where: Base-Base interactions energy: -330.214 where: short stacking energy: -141.112 Base-Backbone interact. energy: 0.007 local terms energy: -157.362389 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -372.156107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.156107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.156107 (E_RNA) where: Base-Base interactions energy: -215.180 where: short stacking energy: -113.660 Base-Backbone interact. energy: -0.727 local terms energy: -156.249269 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -10.718 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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -793.395680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.395680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.395680 (E_RNA) where: Base-Base interactions energy: -554.129 where: short stacking energy: -249.034 Base-Backbone interact. energy: -2.432 local terms energy: -236.834496 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -70.970 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: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -802.659480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.659480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.659480 (E_RNA) where: Base-Base interactions energy: -569.745 where: short stacking energy: -233.177 Base-Backbone interact. energy: -0.555 local terms energy: -232.359108 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -67.315 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: 432 Temperature: 1.000000 Total energy: -761.783425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.783425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.783425 (E_RNA) where: Base-Base interactions energy: -529.380 where: short stacking energy: -220.454 Base-Backbone interact. energy: -1.247 local terms energy: -231.156074 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -35.607 tors. eta vs tors. theta energy: -54.028 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: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -755.064165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.064165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.064165 (E_RNA) where: Base-Base interactions energy: -513.624 where: short stacking energy: -232.320 Base-Backbone interact. energy: -1.282 local terms energy: -240.158717 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -72.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -652.406471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.406471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.406471 (E_RNA) where: Base-Base interactions energy: -441.104 where: short stacking energy: -202.541 Base-Backbone interact. energy: -0.719 local terms energy: -210.583810 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -637.073990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.073990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.073990 (E_RNA) where: Base-Base interactions energy: -443.947 where: short stacking energy: -177.172 Base-Backbone interact. energy: -0.648 local terms energy: -192.478907 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -598.795698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.795698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.795698 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -186.451 Base-Backbone interact. energy: -0.984 local terms energy: -187.027072 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -56.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -614.508922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.508922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.508922 (E_RNA) where: Base-Base interactions energy: -429.317 where: short stacking energy: -170.916 Base-Backbone interact. energy: 1.140 local terms energy: -186.331623 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -44.352 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: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -479.242251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.242251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.242251 (E_RNA) where: Base-Base interactions energy: -321.025 where: short stacking energy: -145.781 Base-Backbone interact. energy: -0.654 local terms energy: -157.562433 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -20.628 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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -356.814632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.814632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.814632 (E_RNA) where: Base-Base interactions energy: -218.668 where: short stacking energy: -107.547 Base-Backbone interact. energy: -0.024 local terms energy: -138.123368 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -12.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -793.595037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.595037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.595037 (E_RNA) where: Base-Base interactions energy: -546.842 where: short stacking energy: -242.903 Base-Backbone interact. energy: -0.328 local terms energy: -246.425353 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -68.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -779.434678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.434678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.434678 (E_RNA) where: Base-Base interactions energy: -548.248 where: short stacking energy: -237.215 Base-Backbone interact. energy: -2.194 local terms energy: -228.992229 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -67.392 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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -789.501432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.501432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.501432 (E_RNA) where: Base-Base interactions energy: -568.579 where: short stacking energy: -250.283 Base-Backbone interact. energy: -0.240 local terms energy: -220.682938 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -74.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -745.673109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.673109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.673109 (E_RNA) where: Base-Base interactions energy: -501.296 where: short stacking energy: -224.896 Base-Backbone interact. energy: -0.751 local terms energy: -243.626395 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -70.438 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: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -721.153818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.153818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.153818 (E_RNA) where: Base-Base interactions energy: -495.497 where: short stacking energy: -233.124 Base-Backbone interact. energy: 1.432 local terms energy: -227.089475 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -62.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -651.131157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.131157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.131157 (E_RNA) where: Base-Base interactions energy: -454.024 where: short stacking energy: -189.999 Base-Backbone interact. energy: -0.128 local terms energy: -196.979348 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -578.413596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.413596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.413596 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -171.841 Base-Backbone interact. energy: 1.730 local terms energy: -174.573940 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -628.498362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.498362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.498362 (E_RNA) where: Base-Base interactions energy: -435.716 where: short stacking energy: -183.789 Base-Backbone interact. energy: -0.715 local terms energy: -192.067633 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -486.330610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.330610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.330610 (E_RNA) where: Base-Base interactions energy: -312.584 where: short stacking energy: -138.200 Base-Backbone interact. energy: -0.065 local terms energy: -173.682107 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -26.153 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: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -378.281443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.281443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.281443 (E_RNA) where: Base-Base interactions energy: -233.277 where: short stacking energy: -112.420 Base-Backbone interact. energy: -0.715 local terms energy: -144.290211 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -10.480 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: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -808.414531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.414531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.414531 (E_RNA) where: Base-Base interactions energy: -563.794 where: short stacking energy: -245.036 Base-Backbone interact. energy: 1.935 local terms energy: -246.555716 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -73.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -779.014890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.014890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.014890 (E_RNA) where: Base-Base interactions energy: -552.507 where: short stacking energy: -245.327 Base-Backbone interact. energy: -2.133 local terms energy: -224.375492 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -64.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -812.102448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.102448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.102448 (E_RNA) where: Base-Base interactions energy: -570.617 where: short stacking energy: -250.370 Base-Backbone interact. energy: 1.831 local terms energy: -243.316668 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -30.876 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: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -750.362730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.362730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.362730 (E_RNA) where: Base-Base interactions energy: -494.443 where: short stacking energy: -233.135 Base-Backbone interact. energy: -0.420 local terms energy: -255.499451 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -74.499 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: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -698.279133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.279133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.279133 (E_RNA) where: Base-Base interactions energy: -488.493 where: short stacking energy: -212.776 Base-Backbone interact. energy: -1.307 local terms energy: -208.478718 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -60.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -647.804174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.804174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.804174 (E_RNA) where: Base-Base interactions energy: -439.257 where: short stacking energy: -185.597 Base-Backbone interact. energy: 0.652 local terms energy: -209.199432 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -50.411 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: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -648.092732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.092732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.092732 (E_RNA) where: Base-Base interactions energy: -455.390 where: short stacking energy: -193.550 Base-Backbone interact. energy: -0.740 local terms energy: -191.962421 where: bonds (distance) C4'-P energy: -35.366 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -565.056543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.056543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.056543 (E_RNA) where: Base-Base interactions energy: -399.811 where: short stacking energy: -183.496 Base-Backbone interact. energy: -0.755 local terms energy: -164.490241 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -530.048611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.048611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.048611 (E_RNA) where: Base-Base interactions energy: -360.600 where: short stacking energy: -161.049 Base-Backbone interact. energy: -1.030 local terms energy: -168.418423 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -370.454126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.454126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.454126 (E_RNA) where: Base-Base interactions energy: -219.323 where: short stacking energy: -103.552 Base-Backbone interact. energy: 2.218 local terms energy: -153.348514 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -14.677 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: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -815.452337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.452337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.452337 (E_RNA) where: Base-Base interactions energy: -563.212 where: short stacking energy: -247.984 Base-Backbone interact. energy: -0.832 local terms energy: -251.408167 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -68.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -830.748348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.748348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.748348 (E_RNA) where: Base-Base interactions energy: -583.996 where: short stacking energy: -263.426 Base-Backbone interact. energy: -1.077 local terms energy: -245.674955 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -74.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -757.827793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.827793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.827793 (E_RNA) where: Base-Base interactions energy: -513.751 where: short stacking energy: -227.583 Base-Backbone interact. energy: -1.359 local terms energy: -242.717725 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -67.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -743.914551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.914551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.914551 (E_RNA) where: Base-Base interactions energy: -498.234 where: short stacking energy: -229.198 Base-Backbone interact. energy: -1.745 local terms energy: -243.936172 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -72.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -700.348482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.348482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.348482 (E_RNA) where: Base-Base interactions energy: -471.920 where: short stacking energy: -208.248 Base-Backbone interact. energy: -0.252 local terms energy: -228.176463 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -57.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -651.240703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.240703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.240703 (E_RNA) where: Base-Base interactions energy: -458.546 where: short stacking energy: -190.271 Base-Backbone interact. energy: -0.972 local terms energy: -191.722631 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.587 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: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -639.003503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.003503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.003503 (E_RNA) where: Base-Base interactions energy: -451.290 where: short stacking energy: -196.033 Base-Backbone interact. energy: -0.784 local terms energy: -186.929463 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -51.894 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: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -584.009498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.009498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.009498 (E_RNA) where: Base-Base interactions energy: -396.507 where: short stacking energy: -187.479 Base-Backbone interact. energy: 3.066 local terms energy: -190.568198 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -516.456908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.456908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.456908 (E_RNA) where: Base-Base interactions energy: -345.824 where: short stacking energy: -156.947 Base-Backbone interact. energy: 0.046 local terms energy: -170.678568 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -34.978 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: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -371.044578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.044578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.044578 (E_RNA) where: Base-Base interactions energy: -216.945 where: short stacking energy: -113.065 Base-Backbone interact. energy: 0.079 local terms energy: -154.178274 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -843.199264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.199264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.199264 (E_RNA) where: Base-Base interactions energy: -582.919 where: short stacking energy: -252.301 Base-Backbone interact. energy: -0.439 local terms energy: -259.841280 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -76.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -799.545785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.545785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.545785 (E_RNA) where: Base-Base interactions energy: -555.636 where: short stacking energy: -248.961 Base-Backbone interact. energy: -0.523 local terms energy: -243.386783 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -68.173 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: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -737.752404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.752404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.752404 (E_RNA) where: Base-Base interactions energy: -513.291 where: short stacking energy: -216.697 Base-Backbone interact. energy: 0.093 local terms energy: -224.554313 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -751.609834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.609834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.609834 (E_RNA) where: Base-Base interactions energy: -524.274 where: short stacking energy: -247.031 Base-Backbone interact. energy: 0.830 local terms energy: -228.165372 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -74.499 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: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -706.347575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.347575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.347575 (E_RNA) where: Base-Base interactions energy: -485.465 where: short stacking energy: -218.626 Base-Backbone interact. energy: -1.735 local terms energy: -219.147606 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -60.904 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: 436 Temperature: 1.150000 Total energy: -639.286702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.286702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.286702 (E_RNA) where: Base-Base interactions energy: -444.384 where: short stacking energy: -176.872 Base-Backbone interact. energy: 0.135 local terms energy: -195.037332 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -29.197 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: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -614.605548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.605548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.605548 (E_RNA) where: Base-Base interactions energy: -400.341 where: short stacking energy: -192.008 Base-Backbone interact. energy: -0.149 local terms energy: -214.115774 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -591.244302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.244302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.244302 (E_RNA) where: Base-Base interactions energy: -397.541 where: short stacking energy: -150.072 Base-Backbone interact. energy: -2.281 local terms energy: -191.422382 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -33.835 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: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -539.711299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.711299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.711299 (E_RNA) where: Base-Base interactions energy: -347.544 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.359 local terms energy: -191.808490 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -27.812 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -371.727387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.727387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.727387 (E_RNA) where: Base-Base interactions energy: -232.452 where: short stacking energy: -124.437 Base-Backbone interact. energy: 0.948 local terms energy: -140.223177 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -22.934 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: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -842.600319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.600319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.600319 (E_RNA) where: Base-Base interactions energy: -588.911 where: short stacking energy: -249.889 Base-Backbone interact. energy: -0.372 local terms energy: -253.317824 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -72.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -797.473695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.473695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.473695 (E_RNA) where: Base-Base interactions energy: -563.131 where: short stacking energy: -254.092 Base-Backbone interact. energy: 0.117 local terms energy: -234.460175 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -72.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -746.413545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.413545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.413545 (E_RNA) where: Base-Base interactions energy: -510.632 where: short stacking energy: -239.445 Base-Backbone interact. energy: -0.351 local terms energy: -235.430240 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -51.203 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -64.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -737.930371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.930371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.930371 (E_RNA) where: Base-Base interactions energy: -492.335 where: short stacking energy: -238.686 Base-Backbone interact. energy: -0.904 local terms energy: -244.690875 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -51.412 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -74.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -698.764337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.764337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.764337 (E_RNA) where: Base-Base interactions energy: -489.595 where: short stacking energy: -202.417 Base-Backbone interact. energy: -0.346 local terms energy: -208.823407 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -59.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -637.049292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.049292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.049292 (E_RNA) where: Base-Base interactions energy: -440.942 where: short stacking energy: -183.201 Base-Backbone interact. energy: -0.935 local terms energy: -195.171901 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -47.116 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: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -603.482159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.482159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.482159 (E_RNA) where: Base-Base interactions energy: -401.783 where: short stacking energy: -192.702 Base-Backbone interact. energy: -0.284 local terms energy: -201.415550 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -591.186935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.186935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186935 (E_RNA) where: Base-Base interactions energy: -394.690 where: short stacking energy: -175.411 Base-Backbone interact. energy: -1.487 local terms energy: -195.009915 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -549.748769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.748769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.748769 (E_RNA) where: Base-Base interactions energy: -374.973 where: short stacking energy: -174.299 Base-Backbone interact. energy: -0.405 local terms energy: -174.369953 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -345.113143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.113143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.113143 (E_RNA) where: Base-Base interactions energy: -198.540 where: short stacking energy: -97.041 Base-Backbone interact. energy: -1.353 local terms energy: -145.220261 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -823.515788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.515788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.515788 (E_RNA) where: Base-Base interactions energy: -572.624 where: short stacking energy: -252.705 Base-Backbone interact. energy: -0.949 local terms energy: -249.942505 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -72.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -804.179377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.179377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.179377 (E_RNA) where: Base-Base interactions energy: -559.187 where: short stacking energy: -243.631 Base-Backbone interact. energy: 1.158 local terms energy: -246.149926 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -53.344 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -64.629 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: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -749.536823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.536823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.536823 (E_RNA) where: Base-Base interactions energy: -512.397 where: short stacking energy: -243.802 Base-Backbone interact. energy: -0.077 local terms energy: -237.062582 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -71.628 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: 438 Temperature: 1.050000 Total energy: -726.740352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.740352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.740352 (E_RNA) where: Base-Base interactions energy: -505.651 where: short stacking energy: -228.302 Base-Backbone interact. energy: -0.182 local terms energy: -220.907490 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -66.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -642.988172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.988172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.988172 (E_RNA) where: Base-Base interactions energy: -440.015 where: short stacking energy: -178.455 Base-Backbone interact. energy: -0.519 local terms energy: -202.454302 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -671.911789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.911789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.911789 (E_RNA) where: Base-Base interactions energy: -478.064 where: short stacking energy: -197.028 Base-Backbone interact. energy: 0.249 local terms energy: -194.096355 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -609.837967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.837967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.837967 (E_RNA) where: Base-Base interactions energy: -415.855 where: short stacking energy: -191.065 Base-Backbone interact. energy: -0.243 local terms energy: -193.739945 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -53.036 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: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -616.858463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.858463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.858463 (E_RNA) where: Base-Base interactions energy: -434.227 where: short stacking energy: -181.022 Base-Backbone interact. energy: 0.597 local terms energy: -183.228712 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -557.668137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.668137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.668137 (E_RNA) where: Base-Base interactions energy: -376.040 where: short stacking energy: -170.403 Base-Backbone interact. energy: 0.185 local terms energy: -181.813699 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -35.439 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: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -369.568143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.568143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.568143 (E_RNA) where: Base-Base interactions energy: -203.974 where: short stacking energy: -106.388 Base-Backbone interact. energy: 2.195 local terms energy: -167.789035 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -833.100301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.100301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.100301 (E_RNA) where: Base-Base interactions energy: -579.456 where: short stacking energy: -248.578 Base-Backbone interact. energy: -0.793 local terms energy: -252.851156 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -79.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -801.064473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.064473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.064473 (E_RNA) where: Base-Base interactions energy: -539.670 where: short stacking energy: -239.562 Base-Backbone interact. energy: -0.527 local terms energy: -260.866920 where: bonds (distance) C4'-P energy: -53.807 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -71.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -742.777219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.777219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.777219 (E_RNA) where: Base-Base interactions energy: -507.293 where: short stacking energy: -220.793 Base-Backbone interact. energy: 0.970 local terms energy: -236.454475 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -62.937 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -751.115485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.115485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.115485 (E_RNA) where: Base-Base interactions energy: -523.822 where: short stacking energy: -238.003 Base-Backbone interact. energy: -0.165 local terms energy: -227.128008 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -67.696 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: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -641.848549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.848549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.848549 (E_RNA) where: Base-Base interactions energy: -444.396 where: short stacking energy: -195.080 Base-Backbone interact. energy: -0.966 local terms energy: -196.486972 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -683.102858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.102858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.102858 (E_RNA) where: Base-Base interactions energy: -472.025 where: short stacking energy: -204.546 Base-Backbone interact. energy: -1.173 local terms energy: -209.904603 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -27.366 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: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -613.745646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.745646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.745646 (E_RNA) where: Base-Base interactions energy: -398.235 where: short stacking energy: -193.892 Base-Backbone interact. energy: -0.182 local terms energy: -215.328785 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -57.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -587.354389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.354389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.354389 (E_RNA) where: Base-Base interactions energy: -400.249 where: short stacking energy: -195.332 Base-Backbone interact. energy: -1.892 local terms energy: -185.213064 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -523.351805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.351805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.351805 (E_RNA) where: Base-Base interactions energy: -334.493 where: short stacking energy: -152.407 Base-Backbone interact. energy: -1.087 local terms energy: -187.771637 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -366.982962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.982962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.982962 (E_RNA) where: Base-Base interactions energy: -202.697 where: short stacking energy: -116.387 Base-Backbone interact. energy: -1.509 local terms energy: -162.776685 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -826.849146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.849146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.849146 (E_RNA) where: Base-Base interactions energy: -562.881 where: short stacking energy: -238.995 Base-Backbone interact. energy: -1.469 local terms energy: -262.499564 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -50.804 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -76.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -769.389842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.389842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.389842 (E_RNA) where: Base-Base interactions energy: -537.917 where: short stacking energy: -237.655 Base-Backbone interact. energy: 3.241 local terms energy: -234.713963 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -41.839 tors. eta vs tors. theta energy: -60.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -745.806715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.806715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.806715 (E_RNA) where: Base-Base interactions energy: -506.810 where: short stacking energy: -231.508 Base-Backbone interact. energy: -0.896 local terms energy: -238.100708 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -66.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -711.702841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.702841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.702841 (E_RNA) where: Base-Base interactions energy: -482.743 where: short stacking energy: -225.530 Base-Backbone interact. energy: -0.593 local terms energy: -228.366752 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -62.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -655.308095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.308095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.308095 (E_RNA) where: Base-Base interactions energy: -441.052 where: short stacking energy: -209.825 Base-Backbone interact. energy: -2.471 local terms energy: -211.785429 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -35.432 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: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -646.208163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.208163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.208163 (E_RNA) where: Base-Base interactions energy: -448.892 where: short stacking energy: -176.420 Base-Backbone interact. energy: 0.320 local terms energy: -197.636442 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -42.281 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: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -654.821303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.821303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.821303 (E_RNA) where: Base-Base interactions energy: -458.846 where: short stacking energy: -194.059 Base-Backbone interact. energy: 0.237 local terms energy: -196.212225 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -49.196 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: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -602.537079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.537079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.537079 (E_RNA) where: Base-Base interactions energy: -416.388 where: short stacking energy: -178.098 Base-Backbone interact. energy: -0.553 local terms energy: -185.595965 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -51.908 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: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -495.267849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.267849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.267849 (E_RNA) where: Base-Base interactions energy: -323.068 where: short stacking energy: -147.564 Base-Backbone interact. energy: -1.072 local terms energy: -171.127161 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -379.994220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.994220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.994220 (E_RNA) where: Base-Base interactions energy: -237.294 where: short stacking energy: -108.120 Base-Backbone interact. energy: -1.266 local terms energy: -141.433911 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -833.437603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.437603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.437603 (E_RNA) where: Base-Base interactions energy: -571.896 where: short stacking energy: -244.053 Base-Backbone interact. energy: -0.224 local terms energy: -261.317930 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -76.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -805.109968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.109968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.109968 (E_RNA) where: Base-Base interactions energy: -561.786 where: short stacking energy: -243.016 Base-Backbone interact. energy: -0.745 local terms energy: -242.579420 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -68.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -733.144087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.144087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.144087 (E_RNA) where: Base-Base interactions energy: -489.016 where: short stacking energy: -233.347 Base-Backbone interact. energy: -0.985 local terms energy: -243.142930 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -48.574 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -74.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -672.468744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.468744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.468744 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -196.958 Base-Backbone interact. energy: -0.870 local terms energy: -227.931286 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -54.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -717.283007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.283007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.283007 (E_RNA) where: Base-Base interactions energy: -490.349 where: short stacking energy: -220.679 Base-Backbone interact. energy: -0.280 local terms energy: -226.654165 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -62.315 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: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -631.112670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.112670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.112670 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -190.411 Base-Backbone interact. energy: -0.555 local terms energy: -190.649158 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -41.026 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: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -603.800454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.800454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.800454 (E_RNA) where: Base-Base interactions energy: -416.939 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.397 local terms energy: -186.465262 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -596.345989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.345989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.345989 (E_RNA) where: Base-Base interactions energy: -405.521 where: short stacking energy: -182.459 Base-Backbone interact. energy: 1.578 local terms energy: -192.403132 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -471.130418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.130418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.130418 (E_RNA) where: Base-Base interactions energy: -309.117 where: short stacking energy: -125.112 Base-Backbone interact. energy: -0.092 local terms energy: -161.921049 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -366.134719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.134719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.134719 (E_RNA) where: Base-Base interactions energy: -222.879 where: short stacking energy: -114.188 Base-Backbone interact. energy: -0.644 local terms energy: -142.611921 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -828.064305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.064305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.064305 (E_RNA) where: Base-Base interactions energy: -579.133 where: short stacking energy: -263.071 Base-Backbone interact. energy: -0.159 local terms energy: -248.772853 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -75.740 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: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -799.663708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.663708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.663708 (E_RNA) where: Base-Base interactions energy: -564.146 where: short stacking energy: -250.340 Base-Backbone interact. energy: -1.971 local terms energy: -233.547322 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -68.628 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: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -772.336328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.336328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.336328 (E_RNA) where: Base-Base interactions energy: -528.200 where: short stacking energy: -241.352 Base-Backbone interact. energy: -0.602 local terms energy: -243.534055 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -74.681 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: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -706.320911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.320911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.320911 (E_RNA) where: Base-Base interactions energy: -478.695 where: short stacking energy: -224.691 Base-Backbone interact. energy: -0.223 local terms energy: -227.402797 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -725.951956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.951956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.951956 (E_RNA) where: Base-Base interactions energy: -503.399 where: short stacking energy: -235.061 Base-Backbone interact. energy: -1.347 local terms energy: -221.206409 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -67.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -646.616371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.616371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.616371 (E_RNA) where: Base-Base interactions energy: -433.857 where: short stacking energy: -200.587 Base-Backbone interact. energy: 0.465 local terms energy: -213.224366 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -608.020156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.020156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.020156 (E_RNA) where: Base-Base interactions energy: -420.602 where: short stacking energy: -168.682 Base-Backbone interact. energy: -1.200 local terms energy: -186.217912 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -38.274 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: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -587.887093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.887093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.887093 (E_RNA) where: Base-Base interactions energy: -394.548 where: short stacking energy: -167.660 Base-Backbone interact. energy: 0.488 local terms energy: -193.826316 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -50.398 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -455.637596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.637596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.637596 (E_RNA) where: Base-Base interactions energy: -316.412 where: short stacking energy: -139.121 Base-Backbone interact. energy: -0.842 local terms energy: -138.383394 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -366.185680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.185680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.185680 (E_RNA) where: Base-Base interactions energy: -197.654 where: short stacking energy: -106.665 Base-Backbone interact. energy: -1.073 local terms energy: -167.458392 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -17.387 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: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -827.574254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.574254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.574254 (E_RNA) where: Base-Base interactions energy: -557.976 where: short stacking energy: -247.832 Base-Backbone interact. energy: -0.238 local terms energy: -269.359874 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -77.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -795.633228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.633228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.633228 (E_RNA) where: Base-Base interactions energy: -554.081 where: short stacking energy: -249.659 Base-Backbone interact. energy: -0.138 local terms energy: -241.414931 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -65.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -778.797126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.797126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.797126 (E_RNA) where: Base-Base interactions energy: -530.856 where: short stacking energy: -233.602 Base-Backbone interact. energy: -1.036 local terms energy: -246.905333 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -75.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -723.734913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.734913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.734913 (E_RNA) where: Base-Base interactions energy: -505.074 where: short stacking energy: -234.615 Base-Backbone interact. energy: 0.180 local terms energy: -218.840909 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -63.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -700.799105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.799105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.799105 (E_RNA) where: Base-Base interactions energy: -479.346 where: short stacking energy: -207.389 Base-Backbone interact. energy: -1.145 local terms energy: -220.307403 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -58.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -614.227712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.227712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.227712 (E_RNA) where: Base-Base interactions energy: -429.374 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.734 local terms energy: -184.119765 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -610.913495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.913495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.913495 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -181.317 Base-Backbone interact. energy: 1.433 local terms energy: -193.929210 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -30.185 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: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -601.517000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.517000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.517000 (E_RNA) where: Base-Base interactions energy: -414.973 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.314 local terms energy: -186.229974 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.866 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: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -423.721777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.721777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.721777 (E_RNA) where: Base-Base interactions energy: -277.084 where: short stacking energy: -141.835 Base-Backbone interact. energy: -0.550 local terms energy: -146.087348 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -365.502952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.502952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.502952 (E_RNA) where: Base-Base interactions energy: -222.207 where: short stacking energy: -109.512 Base-Backbone interact. energy: 0.568 local terms energy: -143.863092 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -841.151383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.151383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.151383 (E_RNA) where: Base-Base interactions energy: -587.940 where: short stacking energy: -254.265 Base-Backbone interact. energy: 0.302 local terms energy: -253.513044 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -77.626 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: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -747.884330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.884330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.884330 (E_RNA) where: Base-Base interactions energy: -512.217 where: short stacking energy: -231.594 Base-Backbone interact. energy: -0.834 local terms energy: -234.833337 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -35.002 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: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -775.170363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.170363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.170363 (E_RNA) where: Base-Base interactions energy: -538.124 where: short stacking energy: -230.593 Base-Backbone interact. energy: -0.826 local terms energy: -236.221024 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -70.536 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: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -710.952485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.952485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.952485 (E_RNA) where: Base-Base interactions energy: -496.203 where: short stacking energy: -227.896 Base-Backbone interact. energy: 5.795 local terms energy: -220.544461 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -44.811 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -59.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -693.851299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.851299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.851299 (E_RNA) where: Base-Base interactions energy: -462.408 where: short stacking energy: -222.820 Base-Backbone interact. energy: -0.895 local terms energy: -230.548418 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -65.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -642.631362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.631362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.631362 (E_RNA) where: Base-Base interactions energy: -439.563 where: short stacking energy: -204.650 Base-Backbone interact. energy: 0.054 local terms energy: -203.123078 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -53.508 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: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -604.923668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.923668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.923668 (E_RNA) where: Base-Base interactions energy: -404.502 where: short stacking energy: -181.947 Base-Backbone interact. energy: 0.023 local terms energy: -200.444816 where: bonds (distance) C4'-P energy: -37.356 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -40.633 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: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -606.516055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.516055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.516055 (E_RNA) where: Base-Base interactions energy: -411.309 where: short stacking energy: -194.481 Base-Backbone interact. energy: 1.553 local terms energy: -196.760856 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -54.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -427.703491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.703491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.703491 (E_RNA) where: Base-Base interactions energy: -268.967 where: short stacking energy: -124.067 Base-Backbone interact. energy: -1.751 local terms energy: -156.985458 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -345.063993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.063993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.063993 (E_RNA) where: Base-Base interactions energy: -200.474 where: short stacking energy: -97.202 Base-Backbone interact. energy: -0.746 local terms energy: -143.844360 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -833.341929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.341929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.341929 (E_RNA) where: Base-Base interactions energy: -573.391 where: short stacking energy: -252.762 Base-Backbone interact. energy: -0.548 local terms energy: -259.403115 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -55.055 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -73.928 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: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -778.314501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.314501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.314501 (E_RNA) where: Base-Base interactions energy: -531.356 where: short stacking energy: -232.755 Base-Backbone interact. energy: -0.484 local terms energy: -246.474542 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -65.983 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: 445 Temperature: 1.000000 Total energy: -774.121262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.121262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.121262 (E_RNA) where: Base-Base interactions energy: -537.902 where: short stacking energy: -244.313 Base-Backbone interact. energy: -0.124 local terms energy: -236.094838 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -72.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -697.510292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.510292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.510292 (E_RNA) where: Base-Base interactions energy: -469.992 where: short stacking energy: -217.416 Base-Backbone interact. energy: 0.011 local terms energy: -227.529197 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -57.346 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: 445 Temperature: 1.100000 Total energy: -685.560810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.560810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.560810 (E_RNA) where: Base-Base interactions energy: -476.291 where: short stacking energy: -218.721 Base-Backbone interact. energy: -0.418 local terms energy: -208.851015 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -64.738 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: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -603.542438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.542438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.542438 (E_RNA) where: Base-Base interactions energy: -412.230 where: short stacking energy: -191.938 Base-Backbone interact. energy: -0.693 local terms energy: -190.619248 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -614.086739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.086739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.086739 (E_RNA) where: Base-Base interactions energy: -426.877 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.508 local terms energy: -186.701710 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -588.936884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.936884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.936884 (E_RNA) where: Base-Base interactions energy: -388.848 where: short stacking energy: -188.228 Base-Backbone interact. energy: -1.229 local terms energy: -198.858972 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -439.646600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.646600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.646600 (E_RNA) where: Base-Base interactions energy: -266.843 where: short stacking energy: -132.000 Base-Backbone interact. energy: -0.649 local terms energy: -172.154317 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -356.132505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.132505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.132505 (E_RNA) where: Base-Base interactions energy: -216.600 where: short stacking energy: -106.408 Base-Backbone interact. energy: -0.080 local terms energy: -139.452252 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -831.533431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.533431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.533431 (E_RNA) where: Base-Base interactions energy: -583.572 where: short stacking energy: -254.337 Base-Backbone interact. energy: -0.070 local terms energy: -247.891150 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -77.155 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: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -797.700326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.700326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.700326 (E_RNA) where: Base-Base interactions energy: -561.566 where: short stacking energy: -234.893 Base-Backbone interact. energy: -0.933 local terms energy: -235.201006 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -71.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -772.426765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.426765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.426765 (E_RNA) where: Base-Base interactions energy: -531.642 where: short stacking energy: -238.032 Base-Backbone interact. energy: 1.537 local terms energy: -242.322389 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -69.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -717.247850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.247850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.247850 (E_RNA) where: Base-Base interactions energy: -475.994 where: short stacking energy: -227.317 Base-Backbone interact. energy: -0.907 local terms energy: -240.347546 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -66.731 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: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -681.871416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.871416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.871416 (E_RNA) where: Base-Base interactions energy: -459.533 where: short stacking energy: -204.293 Base-Backbone interact. energy: -0.109 local terms energy: -222.229435 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -645.366910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.366910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.366910 (E_RNA) where: Base-Base interactions energy: -442.526 where: short stacking energy: -194.074 Base-Backbone interact. energy: 0.912 local terms energy: -203.753089 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -630.802095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.802095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.802095 (E_RNA) where: Base-Base interactions energy: -448.425 where: short stacking energy: -186.978 Base-Backbone interact. energy: 0.879 local terms energy: -183.256022 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -40.541 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: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -559.029502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.029502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.029502 (E_RNA) where: Base-Base interactions energy: -383.923 where: short stacking energy: -177.805 Base-Backbone interact. energy: -0.318 local terms energy: -174.788194 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -51.967 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: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -422.540905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.540905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.540905 (E_RNA) where: Base-Base interactions energy: -267.190 where: short stacking energy: -126.205 Base-Backbone interact. energy: 1.724 local terms energy: -157.074369 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -18.251 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: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -370.215046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.215046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.215046 (E_RNA) where: Base-Base interactions energy: -214.768 where: short stacking energy: -115.331 Base-Backbone interact. energy: 2.598 local terms energy: -158.044454 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -827.898578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.898578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.898578 (E_RNA) where: Base-Base interactions energy: -567.318 where: short stacking energy: -247.695 Base-Backbone interact. energy: -0.214 local terms energy: -260.366438 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -50.272 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -35.441 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: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -804.503753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.503753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.503753 (E_RNA) where: Base-Base interactions energy: -565.326 where: short stacking energy: -231.115 Base-Backbone interact. energy: -1.521 local terms energy: -237.656469 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -34.046 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -766.325269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.325269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.325269 (E_RNA) where: Base-Base interactions energy: -535.486 where: short stacking energy: -239.296 Base-Backbone interact. energy: 1.291 local terms energy: -232.130081 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -69.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -690.555485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.555485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.555485 (E_RNA) where: Base-Base interactions energy: -458.260 where: short stacking energy: -217.588 Base-Backbone interact. energy: -0.567 local terms energy: -231.728317 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -59.280 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: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -695.195704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.195704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.195704 (E_RNA) where: Base-Base interactions energy: -462.201 where: short stacking energy: -212.669 Base-Backbone interact. energy: 1.675 local terms energy: -234.670372 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -68.844 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: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -667.894279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.894279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.894279 (E_RNA) where: Base-Base interactions energy: -459.860 where: short stacking energy: -212.365 Base-Backbone interact. energy: -0.772 local terms energy: -207.262226 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -597.085947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.085947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.085947 (E_RNA) where: Base-Base interactions energy: -416.755 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.961 local terms energy: -179.369822 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -40.469 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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -554.927632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.927632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.927632 (E_RNA) where: Base-Base interactions energy: -368.201 where: short stacking energy: -162.038 Base-Backbone interact. energy: 0.728 local terms energy: -187.454801 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -442.141712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.141712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.141712 (E_RNA) where: Base-Base interactions energy: -280.555 where: short stacking energy: -124.194 Base-Backbone interact. energy: -1.989 local terms energy: -159.597915 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -381.613951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.613951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.613951 (E_RNA) where: Base-Base interactions energy: -216.775 where: short stacking energy: -115.435 Base-Backbone interact. energy: -0.162 local terms energy: -164.677366 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -16.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -832.250379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.250379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.250379 (E_RNA) where: Base-Base interactions energy: -571.739 where: short stacking energy: -256.111 Base-Backbone interact. energy: -0.572 local terms energy: -259.939497 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -78.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -786.847520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.847520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.847520 (E_RNA) where: Base-Base interactions energy: -548.652 where: short stacking energy: -235.708 Base-Backbone interact. energy: -0.673 local terms energy: -237.522341 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -67.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -745.485090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.485090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.485090 (E_RNA) where: Base-Base interactions energy: -508.687 where: short stacking energy: -248.722 Base-Backbone interact. energy: -0.006 local terms energy: -236.792200 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -73.972 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: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -702.087411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.087411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.087411 (E_RNA) where: Base-Base interactions energy: -482.918 where: short stacking energy: -217.809 Base-Backbone interact. energy: 1.006 local terms energy: -220.175463 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -53.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -689.966680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.966680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.966680 (E_RNA) where: Base-Base interactions energy: -474.599 where: short stacking energy: -227.977 Base-Backbone interact. energy: -0.066 local terms energy: -215.301494 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -31.022 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: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -689.104144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.104144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.104144 (E_RNA) where: Base-Base interactions energy: -469.032 where: short stacking energy: -208.573 Base-Backbone interact. energy: -0.499 local terms energy: -219.572538 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -570.009122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.009122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.009122 (E_RNA) where: Base-Base interactions energy: -378.511 where: short stacking energy: -145.365 Base-Backbone interact. energy: -1.375 local terms energy: -190.122884 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -34.353 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: 448 Temperature: 1.250000 Total energy: -537.472283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.472283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.472283 (E_RNA) where: Base-Base interactions energy: -353.089 where: short stacking energy: -163.489 Base-Backbone interact. energy: -1.113 local terms energy: -183.270645 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -36.082 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: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -428.068899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.068899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.068899 (E_RNA) where: Base-Base interactions energy: -263.303 where: short stacking energy: -118.233 Base-Backbone interact. energy: -1.106 local terms energy: -163.659941 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -390.193662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.193662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.193662 (E_RNA) where: Base-Base interactions energy: -248.572 where: short stacking energy: -120.049 Base-Backbone interact. energy: 0.817 local terms energy: -142.437976 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -829.920195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.920195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.920195 (E_RNA) where: Base-Base interactions energy: -581.847 where: short stacking energy: -260.005 Base-Backbone interact. energy: -0.102 local terms energy: -247.971187 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -76.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -782.370806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.370806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.370806 (E_RNA) where: Base-Base interactions energy: -553.244 where: short stacking energy: -222.580 Base-Backbone interact. energy: -0.978 local terms energy: -228.148841 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -64.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -738.997450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.997450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.997450 (E_RNA) where: Base-Base interactions energy: -496.861 where: short stacking energy: -226.655 Base-Backbone interact. energy: -0.555 local terms energy: -241.581691 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -35.124 tors. eta vs tors. theta energy: -70.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -710.152362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.152362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.152362 (E_RNA) where: Base-Base interactions energy: -509.639 where: short stacking energy: -239.928 Base-Backbone interact. energy: 1.005 local terms energy: -201.517832 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -66.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -678.438890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.438890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.438890 (E_RNA) where: Base-Base interactions energy: -468.806 where: short stacking energy: -213.455 Base-Backbone interact. energy: -0.581 local terms energy: -209.051621 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -27.754 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: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -661.485116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.485116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.485116 (E_RNA) where: Base-Base interactions energy: -455.906 where: short stacking energy: -209.340 Base-Backbone interact. energy: -0.426 local terms energy: -205.153141 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -609.396907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.396907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.396907 (E_RNA) where: Base-Base interactions energy: -407.242 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.161 local terms energy: -201.993333 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -500.144972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.144972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.144972 (E_RNA) where: Base-Base interactions energy: -322.319 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.439 local terms energy: -177.386711 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -36.433 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: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -443.696858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.696858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.696858 (E_RNA) where: Base-Base interactions energy: -289.704 where: short stacking energy: -134.601 Base-Backbone interact. energy: -0.412 local terms energy: -153.580625 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -26.951 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: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -355.558956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.558956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.558956 (E_RNA) where: Base-Base interactions energy: -217.729 where: short stacking energy: -115.974 Base-Backbone interact. energy: 3.652 local terms energy: -141.481811 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -826.609283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.609283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.609283 (E_RNA) where: Base-Base interactions energy: -568.649 where: short stacking energy: -248.823 Base-Backbone interact. energy: -0.253 local terms energy: -257.706616 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -78.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -783.493380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.493380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.493380 (E_RNA) where: Base-Base interactions energy: -538.927 where: short stacking energy: -232.904 Base-Backbone interact. energy: 4.113 local terms energy: -248.679014 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -770.293145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.293145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.293145 (E_RNA) where: Base-Base interactions energy: -538.532 where: short stacking energy: -239.907 Base-Backbone interact. energy: -0.002 local terms energy: -231.758503 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -70.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -708.893670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.893670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.893670 (E_RNA) where: Base-Base interactions energy: -486.380 where: short stacking energy: -213.972 Base-Backbone interact. energy: -1.222 local terms energy: -221.291491 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -61.290 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: 450 Temperature: 1.100000 Total energy: -682.559733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.559733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.559733 (E_RNA) where: Base-Base interactions energy: -470.131 where: short stacking energy: -216.569 Base-Backbone interact. energy: -0.447 local terms energy: -211.982202 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -56.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -730.377319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.377319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.377319 (E_RNA) where: Base-Base interactions energy: -504.600 where: short stacking energy: -220.728 Base-Backbone interact. energy: 0.365 local terms energy: -226.142180 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -59.691 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: 450 Temperature: 1.200000 Total energy: -553.003002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.003002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.003002 (E_RNA) where: Base-Base interactions energy: -376.764 where: short stacking energy: -170.388 Base-Backbone interact. energy: -0.597 local terms energy: -175.641910 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -22.436 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: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -510.194918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.194918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.194918 (E_RNA) where: Base-Base interactions energy: -344.684 where: short stacking energy: -150.379 Base-Backbone interact. energy: -1.056 local terms energy: -164.454627 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -33.879 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: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -433.456899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.456899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.456899 (E_RNA) where: Base-Base interactions energy: -280.691 where: short stacking energy: -117.385 Base-Backbone interact. energy: -0.422 local terms energy: -152.343790 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -355.535518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.535518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.535518 (E_RNA) where: Base-Base interactions energy: -217.876 where: short stacking energy: -110.715 Base-Backbone interact. energy: -1.297 local terms energy: -136.362411 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -831.852512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.852512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.852512 (E_RNA) where: Base-Base interactions energy: -584.258 where: short stacking energy: -256.869 Base-Backbone interact. energy: -0.379 local terms energy: -247.215974 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -78.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -800.431325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.431325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.431325 (E_RNA) where: Base-Base interactions energy: -553.410 where: short stacking energy: -243.248 Base-Backbone interact. energy: -0.862 local terms energy: -246.159973 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -72.812 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: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -771.484773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.484773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.484773 (E_RNA) where: Base-Base interactions energy: -523.783 where: short stacking energy: -231.992 Base-Backbone interact. energy: -0.160 local terms energy: -247.541579 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -77.533 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: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -695.619518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.619518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.619518 (E_RNA) where: Base-Base interactions energy: -480.894 where: short stacking energy: -219.358 Base-Backbone interact. energy: 0.488 local terms energy: -215.213534 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -55.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -695.858109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.858109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.858109 (E_RNA) where: Base-Base interactions energy: -465.195 where: short stacking energy: -220.471 Base-Backbone interact. energy: -0.553 local terms energy: -230.109922 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -66.622 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: 451 Temperature: 1.150000 Total energy: -680.951917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.951917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.951917 (E_RNA) where: Base-Base interactions energy: -473.405 where: short stacking energy: -213.598 Base-Backbone interact. energy: -0.959 local terms energy: -206.587977 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -40.712 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -58.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -581.501930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.501930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.501930 (E_RNA) where: Base-Base interactions energy: -410.593 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.126 local terms energy: -170.782818 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -543.796139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.796139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.796139 (E_RNA) where: Base-Base interactions energy: -367.951 where: short stacking energy: -166.858 Base-Backbone interact. energy: 0.344 local terms energy: -176.189480 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -451.283037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.283037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.283037 (E_RNA) where: Base-Base interactions energy: -302.594 where: short stacking energy: -128.923 Base-Backbone interact. energy: -0.844 local terms energy: -147.845198 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -365.850311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.850311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.850311 (E_RNA) where: Base-Base interactions energy: -234.574 where: short stacking energy: -98.283 Base-Backbone interact. energy: 1.711 local terms energy: -132.987406 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -4.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -840.047411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.047411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.047411 (E_RNA) where: Base-Base interactions energy: -586.865 where: short stacking energy: -262.266 Base-Backbone interact. energy: -1.294 local terms energy: -251.888477 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -76.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -794.084730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.084730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.084730 (E_RNA) where: Base-Base interactions energy: -548.174 where: short stacking energy: -248.551 Base-Backbone interact. energy: 0.754 local terms energy: -246.664777 where: bonds (distance) C4'-P energy: -49.067 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -69.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -768.175140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.175140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.175140 (E_RNA) where: Base-Base interactions energy: -520.107 where: short stacking energy: -235.774 Base-Backbone interact. energy: -0.257 local terms energy: -247.811411 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -70.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -708.111578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.111578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.111578 (E_RNA) where: Base-Base interactions energy: -483.201 where: short stacking energy: -226.638 Base-Backbone interact. energy: -0.702 local terms energy: -224.208538 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -64.041 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: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -679.188231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.188231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.188231 (E_RNA) where: Base-Base interactions energy: -463.547 where: short stacking energy: -213.964 Base-Backbone interact. energy: -0.218 local terms energy: -215.422799 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -54.533 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: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -683.730812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.730812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.730812 (E_RNA) where: Base-Base interactions energy: -465.652 where: short stacking energy: -215.650 Base-Backbone interact. energy: -0.462 local terms energy: -217.617037 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -63.795 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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -587.489557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.489557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489557 (E_RNA) where: Base-Base interactions energy: -379.816 where: short stacking energy: -188.520 Base-Backbone interact. energy: 1.325 local terms energy: -208.998783 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -49.910 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: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -583.033780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.033780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.033780 (E_RNA) where: Base-Base interactions energy: -402.800 where: short stacking energy: -181.187 Base-Backbone interact. energy: 0.487 local terms energy: -180.720387 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -37.265 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -475.334766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.334766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.334766 (E_RNA) where: Base-Base interactions energy: -297.379 where: short stacking energy: -138.080 Base-Backbone interact. energy: 0.621 local terms energy: -178.577467 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -346.349062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.349062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.349062 (E_RNA) where: Base-Base interactions energy: -224.321 where: short stacking energy: -113.222 Base-Backbone interact. energy: -1.060 local terms energy: -120.967711 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -844.557356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.557356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.557356 (E_RNA) where: Base-Base interactions energy: -574.192 where: short stacking energy: -268.780 Base-Backbone interact. energy: -0.291 local terms energy: -270.074654 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -78.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -783.667377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.667377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.667377 (E_RNA) where: Base-Base interactions energy: -549.836 where: short stacking energy: -241.883 Base-Backbone interact. energy: -0.320 local terms energy: -233.510976 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -68.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -773.768266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.768266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.768266 (E_RNA) where: Base-Base interactions energy: -541.368 where: short stacking energy: -233.176 Base-Backbone interact. energy: -0.793 local terms energy: -231.607471 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -64.372 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: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -693.624941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.624941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.624941 (E_RNA) where: Base-Base interactions energy: -458.337 where: short stacking energy: -198.420 Base-Backbone interact. energy: -1.068 local terms energy: -234.219498 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -30.375 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: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -713.774521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.774521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.774521 (E_RNA) where: Base-Base interactions energy: -487.485 where: short stacking energy: -209.293 Base-Backbone interact. energy: 0.545 local terms energy: -226.834016 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -62.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -686.890152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.890152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.890152 (E_RNA) where: Base-Base interactions energy: -482.380 where: short stacking energy: -218.346 Base-Backbone interact. energy: 4.759 local terms energy: -209.269280 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -555.952509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.952509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.952509 (E_RNA) where: Base-Base interactions energy: -367.731 where: short stacking energy: -176.159 Base-Backbone interact. energy: 1.039 local terms energy: -189.260306 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -568.112705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.112705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.112705 (E_RNA) where: Base-Base interactions energy: -381.383 where: short stacking energy: -164.195 Base-Backbone interact. energy: 4.556 local terms energy: -191.285694 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -47.335 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: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -483.078290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.078290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.078290 (E_RNA) where: Base-Base interactions energy: -308.541 where: short stacking energy: -144.542 Base-Backbone interact. energy: 1.046 local terms energy: -175.583262 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -341.326888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.326888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.326888 (E_RNA) where: Base-Base interactions energy: -193.415 where: short stacking energy: -103.798 Base-Backbone interact. energy: 0.401 local terms energy: -148.312652 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -849.035255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.035255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.035255 (E_RNA) where: Base-Base interactions energy: -590.244 where: short stacking energy: -258.774 Base-Backbone interact. energy: -0.645 local terms energy: -258.146422 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -78.003 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: 454 Temperature: 0.950000 Total energy: -793.331694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.331694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.331694 (E_RNA) where: Base-Base interactions energy: -566.288 where: short stacking energy: -237.396 Base-Backbone interact. energy: -0.515 local terms energy: -226.529539 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -68.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -761.995703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.995703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.995703 (E_RNA) where: Base-Base interactions energy: -527.688 where: short stacking energy: -224.616 Base-Backbone interact. energy: -1.411 local terms energy: -232.896836 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -44.304 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -66.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -732.008075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.008075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.008075 (E_RNA) where: Base-Base interactions energy: -504.173 where: short stacking energy: -227.235 Base-Backbone interact. energy: -0.851 local terms energy: -226.983286 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -64.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -711.341736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.341736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.341736 (E_RNA) where: Base-Base interactions energy: -496.674 where: short stacking energy: -227.272 Base-Backbone interact. energy: -0.276 local terms energy: -214.392214 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -59.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -683.943600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.943600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.943600 (E_RNA) where: Base-Base interactions energy: -458.979 where: short stacking energy: -202.726 Base-Backbone interact. energy: -0.638 local terms energy: -224.326765 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -58.341 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: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -595.470124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.470124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.470124 (E_RNA) where: Base-Base interactions energy: -383.013 where: short stacking energy: -176.418 Base-Backbone interact. energy: -1.161 local terms energy: -211.296358 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -542.381158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.381158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.381158 (E_RNA) where: Base-Base interactions energy: -360.890 where: short stacking energy: -155.893 Base-Backbone interact. energy: -1.103 local terms energy: -180.387349 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -31.126 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: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -459.116261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.116261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.116261 (E_RNA) where: Base-Base interactions energy: -305.273 where: short stacking energy: -125.481 Base-Backbone interact. energy: 1.179 local terms energy: -155.022169 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -21.651 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: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -374.682532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.682532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.682532 (E_RNA) where: Base-Base interactions energy: -220.469 where: short stacking energy: -109.103 Base-Backbone interact. energy: -0.939 local terms energy: -153.274104 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -834.123772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.123772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.123772 (E_RNA) where: Base-Base interactions energy: -579.302 where: short stacking energy: -261.522 Base-Backbone interact. energy: 0.633 local terms energy: -255.455457 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -73.541 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: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -802.656366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.656366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.656366 (E_RNA) where: Base-Base interactions energy: -571.106 where: short stacking energy: -234.900 Base-Backbone interact. energy: 1.978 local terms energy: -233.528892 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -32.745 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: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -775.377577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.377577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.377577 (E_RNA) where: Base-Base interactions energy: -543.452 where: short stacking energy: -237.758 Base-Backbone interact. energy: -0.357 local terms energy: -231.568433 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -717.586182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.586182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.586182 (E_RNA) where: Base-Base interactions energy: -496.403 where: short stacking energy: -224.485 Base-Backbone interact. energy: -0.752 local terms energy: -220.431328 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -61.764 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: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -713.099688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.099688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.099688 (E_RNA) where: Base-Base interactions energy: -489.743 where: short stacking energy: -228.396 Base-Backbone interact. energy: -0.964 local terms energy: -222.393112 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -58.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -663.506133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.506133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.506133 (E_RNA) where: Base-Base interactions energy: -446.925 where: short stacking energy: -221.437 Base-Backbone interact. energy: -0.469 local terms energy: -216.112077 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -60.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -618.070088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.070088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.070088 (E_RNA) where: Base-Base interactions energy: -439.407 where: short stacking energy: -192.005 Base-Backbone interact. energy: -0.806 local terms energy: -177.857402 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -47.204 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: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -504.389097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.389097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.389097 (E_RNA) where: Base-Base interactions energy: -333.572 where: short stacking energy: -150.317 Base-Backbone interact. energy: -2.651 local terms energy: -168.166033 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -25.302 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: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -530.424093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.424093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.424093 (E_RNA) where: Base-Base interactions energy: -370.778 where: short stacking energy: -148.865 Base-Backbone interact. energy: -0.039 local terms energy: -159.606586 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -375.857903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.857903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.857903 (E_RNA) where: Base-Base interactions energy: -220.046 where: short stacking energy: -102.503 Base-Backbone interact. energy: -0.586 local terms energy: -155.226003 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -844.513355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.513355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.513355 (E_RNA) where: Base-Base interactions energy: -581.919 where: short stacking energy: -265.273 Base-Backbone interact. energy: -0.382 local terms energy: -262.212451 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -76.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -812.392414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.392414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.392414 (E_RNA) where: Base-Base interactions energy: -570.949 where: short stacking energy: -237.873 Base-Backbone interact. energy: -1.318 local terms energy: -240.124865 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -30.957 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: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -781.097907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.097907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.097907 (E_RNA) where: Base-Base interactions energy: -542.173 where: short stacking energy: -228.262 Base-Backbone interact. energy: -0.392 local terms energy: -238.532744 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -70.470 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: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -708.142693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.142693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.142693 (E_RNA) where: Base-Base interactions energy: -486.612 where: short stacking energy: -217.341 Base-Backbone interact. energy: -0.207 local terms energy: -221.324274 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -58.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -691.400735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.400735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.400735 (E_RNA) where: Base-Base interactions energy: -491.292 where: short stacking energy: -220.346 Base-Backbone interact. energy: -0.440 local terms energy: -199.668450 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -60.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -683.229246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.229246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.229246 (E_RNA) where: Base-Base interactions energy: -470.021 where: short stacking energy: -221.352 Base-Backbone interact. energy: -0.188 local terms energy: -213.020140 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -63.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -597.661002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.661002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.661002 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -182.322 Base-Backbone interact. energy: -0.040 local terms energy: -193.181877 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -519.891597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.891597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.891597 (E_RNA) where: Base-Base interactions energy: -331.925 where: short stacking energy: -136.186 Base-Backbone interact. energy: 4.601 local terms energy: -192.568076 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -25.803 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: 456 Temperature: 1.300000 Total energy: -541.608042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.608042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.608042 (E_RNA) where: Base-Base interactions energy: -358.391 where: short stacking energy: -142.901 Base-Backbone interact. energy: -0.402 local terms energy: -182.814785 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -29.546 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: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -423.475641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.475641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.475641 (E_RNA) where: Base-Base interactions energy: -265.692 where: short stacking energy: -119.959 Base-Backbone interact. energy: -0.405 local terms energy: -157.377858 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -27.295 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: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -825.973978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.973978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.973978 (E_RNA) where: Base-Base interactions energy: -565.624 where: short stacking energy: -260.825 Base-Backbone interact. energy: -0.931 local terms energy: -259.418895 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -76.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -814.650068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.650068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.650068 (E_RNA) where: Base-Base interactions energy: -576.960 where: short stacking energy: -243.399 Base-Backbone interact. energy: -1.303 local terms energy: -236.387500 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -38.758 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: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -783.891203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.891203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.891203 (E_RNA) where: Base-Base interactions energy: -549.311 where: short stacking energy: -241.255 Base-Backbone interact. energy: -0.789 local terms energy: -233.791555 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -73.620 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: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -736.286111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.286111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.286111 (E_RNA) where: Base-Base interactions energy: -514.526 where: short stacking energy: -242.284 Base-Backbone interact. energy: -0.164 local terms energy: -221.595556 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -68.600 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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -683.717669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.717669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.717669 (E_RNA) where: Base-Base interactions energy: -458.934 where: short stacking energy: -214.321 Base-Backbone interact. energy: -0.606 local terms energy: -224.176762 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -59.479 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: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -659.237987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.237987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.237987 (E_RNA) where: Base-Base interactions energy: -442.588 where: short stacking energy: -194.794 Base-Backbone interact. energy: -0.776 local terms energy: -215.874265 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -55.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -608.052837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.052837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.052837 (E_RNA) where: Base-Base interactions energy: -409.457 where: short stacking energy: -166.658 Base-Backbone interact. energy: -1.909 local terms energy: -196.686729 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -542.453067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.453067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.453067 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -157.476 Base-Backbone interact. energy: -1.135 local terms energy: -160.618975 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -517.454512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.454512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.454512 (E_RNA) where: Base-Base interactions energy: -336.568 where: short stacking energy: -141.390 Base-Backbone interact. energy: -0.390 local terms energy: -180.496436 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -419.832875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.832875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.832875 (E_RNA) where: Base-Base interactions energy: -285.922 where: short stacking energy: -136.068 Base-Backbone interact. energy: -0.283 local terms energy: -133.627767 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -825.686805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.686805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.686805 (E_RNA) where: Base-Base interactions energy: -572.517 where: short stacking energy: -246.793 Base-Backbone interact. energy: -0.078 local terms energy: -253.091656 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -77.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -815.494490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.494490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.494490 (E_RNA) where: Base-Base interactions energy: -567.720 where: short stacking energy: -241.305 Base-Backbone interact. energy: -1.688 local terms energy: -246.086731 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -63.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -782.710483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.710483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.710483 (E_RNA) where: Base-Base interactions energy: -553.806 where: short stacking energy: -241.117 Base-Backbone interact. energy: 3.190 local terms energy: -232.094729 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -735.985404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.985404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.985404 (E_RNA) where: Base-Base interactions energy: -513.045 where: short stacking energy: -233.248 Base-Backbone interact. energy: -0.532 local terms energy: -222.408080 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -65.888 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: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -688.816151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.816151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.816151 (E_RNA) where: Base-Base interactions energy: -478.244 where: short stacking energy: -214.841 Base-Backbone interact. energy: -0.250 local terms energy: -210.323051 where: bonds (distance) C4'-P energy: -39.318 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -689.297898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.297898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.297898 (E_RNA) where: Base-Base interactions energy: -479.415 where: short stacking energy: -210.211 Base-Backbone interact. energy: -0.344 local terms energy: -209.539483 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -53.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -614.812195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.812195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.812195 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -189.921 Base-Backbone interact. energy: -0.550 local terms energy: -208.188010 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -54.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -577.887574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.887574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.887574 (E_RNA) where: Base-Base interactions energy: -410.414 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.149 local terms energy: -167.324568 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -33.792 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: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -508.831324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.831324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.831324 (E_RNA) where: Base-Base interactions energy: -347.793 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.524 local terms energy: -160.514657 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -392.407151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.407151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.407151 (E_RNA) where: Base-Base interactions energy: -230.785 where: short stacking energy: -112.759 Base-Backbone interact. energy: -0.782 local terms energy: -160.839784 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -37.063 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -25.292 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: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -824.791045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.791045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.791045 (E_RNA) where: Base-Base interactions energy: -584.125 where: short stacking energy: -250.496 Base-Backbone interact. energy: -0.123 local terms energy: -240.543436 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -72.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -810.068843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.068843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.068843 (E_RNA) where: Base-Base interactions energy: -564.929 where: short stacking energy: -249.645 Base-Backbone interact. energy: -1.551 local terms energy: -243.589343 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -66.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -772.261487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.261487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.261487 (E_RNA) where: Base-Base interactions energy: -545.323 where: short stacking energy: -231.781 Base-Backbone interact. energy: 3.960 local terms energy: -230.898348 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -64.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -695.632067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.632067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.632067 (E_RNA) where: Base-Base interactions energy: -471.245 where: short stacking energy: -218.500 Base-Backbone interact. energy: -1.289 local terms energy: -223.098233 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -62.454 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: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -723.295515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.295515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.295515 (E_RNA) where: Base-Base interactions energy: -499.756 where: short stacking energy: -229.354 Base-Backbone interact. energy: -0.206 local terms energy: -223.332817 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -672.560156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.560156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.560156 (E_RNA) where: Base-Base interactions energy: -460.855 where: short stacking energy: -216.312 Base-Backbone interact. energy: -0.558 local terms energy: -211.147850 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -655.627190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.627190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.627190 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -202.070 Base-Backbone interact. energy: 2.685 local terms energy: -223.293946 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -62.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -503.335896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.335896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.335896 (E_RNA) where: Base-Base interactions energy: -341.767 where: short stacking energy: -165.870 Base-Backbone interact. energy: -1.381 local terms energy: -160.187973 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -551.318051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.318051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.318051 (E_RNA) where: Base-Base interactions energy: -395.069 where: short stacking energy: -172.659 Base-Backbone interact. energy: -0.033 local terms energy: -156.215524 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -32.610 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: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -389.324823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.324823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.324823 (E_RNA) where: Base-Base interactions energy: -244.060 where: short stacking energy: -112.173 Base-Backbone interact. energy: 1.663 local terms energy: -146.928206 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -824.286263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.286263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.286263 (E_RNA) where: Base-Base interactions energy: -572.494 where: short stacking energy: -252.755 Base-Backbone interact. energy: -0.800 local terms energy: -250.992500 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -76.774 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: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -803.349858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.349858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.349858 (E_RNA) where: Base-Base interactions energy: -561.013 where: short stacking energy: -235.432 Base-Backbone interact. energy: -0.757 local terms energy: -241.579543 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -64.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -789.949319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.949319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.949319 (E_RNA) where: Base-Base interactions energy: -546.839 where: short stacking energy: -243.943 Base-Backbone interact. energy: 0.079 local terms energy: -243.189660 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -64.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -713.856369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.856369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.856369 (E_RNA) where: Base-Base interactions energy: -491.542 where: short stacking energy: -223.301 Base-Backbone interact. energy: -0.724 local terms energy: -221.590515 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -58.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -724.794278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.794278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.794278 (E_RNA) where: Base-Base interactions energy: -492.946 where: short stacking energy: -224.529 Base-Backbone interact. energy: -0.168 local terms energy: -231.680246 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -56.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -662.306927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.306927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.306927 (E_RNA) where: Base-Base interactions energy: -451.481 where: short stacking energy: -203.452 Base-Backbone interact. energy: -0.278 local terms energy: -210.547976 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -596.168575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.168575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.168575 (E_RNA) where: Base-Base interactions energy: -393.512 where: short stacking energy: -178.508 Base-Backbone interact. energy: -0.006 local terms energy: -202.650516 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -515.700726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.700726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.700726 (E_RNA) where: Base-Base interactions energy: -342.954 where: short stacking energy: -146.631 Base-Backbone interact. energy: -1.173 local terms energy: -171.573763 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -519.872471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.872471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.872471 (E_RNA) where: Base-Base interactions energy: -356.838 where: short stacking energy: -145.950 Base-Backbone interact. energy: -0.268 local terms energy: -162.766623 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -28.337 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: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -357.174737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.174737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.174737 (E_RNA) where: Base-Base interactions energy: -206.039 where: short stacking energy: -103.097 Base-Backbone interact. energy: 0.998 local terms energy: -152.134227 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -17.200 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: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -837.172799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.172799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.172799 (E_RNA) where: Base-Base interactions energy: -583.404 where: short stacking energy: -256.855 Base-Backbone interact. energy: -0.307 local terms energy: -253.461517 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -52.141 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -72.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -794.776983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.776983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.776983 (E_RNA) where: Base-Base interactions energy: -570.083 where: short stacking energy: -239.429 Base-Backbone interact. energy: -0.868 local terms energy: -223.826100 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -70.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -788.390004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.390004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.390004 (E_RNA) where: Base-Base interactions energy: -549.910 where: short stacking energy: -234.002 Base-Backbone interact. energy: -1.011 local terms energy: -237.468965 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -64.784 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: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -699.852474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.852474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.852474 (E_RNA) where: Base-Base interactions energy: -481.783 where: short stacking energy: -215.901 Base-Backbone interact. energy: -0.370 local terms energy: -217.699621 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -58.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -686.486894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.486894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.486894 (E_RNA) where: Base-Base interactions energy: -467.655 where: short stacking energy: -210.381 Base-Backbone interact. energy: -0.495 local terms energy: -218.337038 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -61.001 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: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -672.853651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.853651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.853651 (E_RNA) where: Base-Base interactions energy: -451.252 where: short stacking energy: -202.336 Base-Backbone interact. energy: -0.226 local terms energy: -221.375805 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -56.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -606.251568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.251568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.251568 (E_RNA) where: Base-Base interactions energy: -406.950 where: short stacking energy: -194.947 Base-Backbone interact. energy: 0.904 local terms energy: -200.205708 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -56.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -577.688124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.688124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.688124 (E_RNA) where: Base-Base interactions energy: -397.630 where: short stacking energy: -157.925 Base-Backbone interact. energy: 2.626 local terms energy: -182.684475 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -30.841 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: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -512.890792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.890792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.890792 (E_RNA) where: Base-Base interactions energy: -334.896 where: short stacking energy: -142.733 Base-Backbone interact. energy: -0.772 local terms energy: -177.222741 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -348.151652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.151652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.151652 (E_RNA) where: Base-Base interactions energy: -198.549 where: short stacking energy: -103.023 Base-Backbone interact. energy: -1.942 local terms energy: -147.661313 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -13.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -824.029284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.029284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.029284 (E_RNA) where: Base-Base interactions energy: -566.588 where: short stacking energy: -247.812 Base-Backbone interact. energy: -1.191 local terms energy: -256.250300 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -78.579 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: 462 Temperature: 0.950000 Total energy: -801.003070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.003070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.003070 (E_RNA) where: Base-Base interactions energy: -574.133 where: short stacking energy: -238.076 Base-Backbone interact. energy: 0.044 local terms energy: -226.914128 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -65.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -783.460373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.460373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.460373 (E_RNA) where: Base-Base interactions energy: -547.363 where: short stacking energy: -234.442 Base-Backbone interact. energy: 1.593 local terms energy: -237.690929 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -60.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -725.958535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.958535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.958535 (E_RNA) where: Base-Base interactions energy: -488.539 where: short stacking energy: -220.014 Base-Backbone interact. energy: -0.133 local terms energy: -237.285843 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -63.507 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: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -689.784338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.784338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.784338 (E_RNA) where: Base-Base interactions energy: -466.286 where: short stacking energy: -223.154 Base-Backbone interact. energy: 1.223 local terms energy: -224.721451 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -64.201 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: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -680.659834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.659834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.659834 (E_RNA) where: Base-Base interactions energy: -474.201 where: short stacking energy: -208.028 Base-Backbone interact. energy: -0.380 local terms energy: -206.078469 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -620.751647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.751647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.751647 (E_RNA) where: Base-Base interactions energy: -427.901 where: short stacking energy: -199.399 Base-Backbone interact. energy: -0.272 local terms energy: -192.579120 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -54.316 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: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -487.011114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.011114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.011114 (E_RNA) where: Base-Base interactions energy: -329.354 where: short stacking energy: -139.988 Base-Backbone interact. energy: -1.308 local terms energy: -156.349905 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -467.055946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.055946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.055946 (E_RNA) where: Base-Base interactions energy: -315.242 where: short stacking energy: -145.824 Base-Backbone interact. energy: -0.073 local terms energy: -151.741076 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -363.550199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.550199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.550199 (E_RNA) where: Base-Base interactions energy: -214.036 where: short stacking energy: -111.599 Base-Backbone interact. energy: -0.433 local terms energy: -149.081683 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -12.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -831.381301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.381301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.381301 (E_RNA) where: Base-Base interactions energy: -577.007 where: short stacking energy: -243.748 Base-Backbone interact. energy: -0.441 local terms energy: -253.934169 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -73.963 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: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -792.238510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.238510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.238510 (E_RNA) where: Base-Base interactions energy: -553.480 where: short stacking energy: -240.969 Base-Backbone interact. energy: 0.564 local terms energy: -239.322410 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -67.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -779.362600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.362600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.362600 (E_RNA) where: Base-Base interactions energy: -555.929 where: short stacking energy: -230.561 Base-Backbone interact. energy: -0.689 local terms energy: -222.744314 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -63.854 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: 463 Temperature: 1.050000 Total energy: -710.785144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.785144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.785144 (E_RNA) where: Base-Base interactions energy: -496.153 where: short stacking energy: -214.364 Base-Backbone interact. energy: -0.796 local terms energy: -213.836606 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -55.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -710.225235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.225235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.225235 (E_RNA) where: Base-Base interactions energy: -491.150 where: short stacking energy: -221.596 Base-Backbone interact. energy: -0.772 local terms energy: -218.303305 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -58.082 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: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -651.864644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.864644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.864644 (E_RNA) where: Base-Base interactions energy: -439.707 where: short stacking energy: -216.978 Base-Backbone interact. energy: 0.911 local terms energy: -213.069075 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -33.385 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: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -588.366036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.366036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.366036 (E_RNA) where: Base-Base interactions energy: -407.214 where: short stacking energy: -180.697 Base-Backbone interact. energy: -0.509 local terms energy: -180.643507 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -496.385055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.385055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.385055 (E_RNA) where: Base-Base interactions energy: -329.549 where: short stacking energy: -137.402 Base-Backbone interact. energy: -1.125 local terms energy: -165.711159 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -28.107 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: 463 Temperature: 1.300000 Total energy: -525.605028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.605028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.605028 (E_RNA) where: Base-Base interactions energy: -362.551 where: short stacking energy: -148.101 Base-Backbone interact. energy: 0.779 local terms energy: -163.832651 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -366.467810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.467810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.467810 (E_RNA) where: Base-Base interactions energy: -226.549 where: short stacking energy: -110.776 Base-Backbone interact. energy: 2.328 local terms energy: -142.247091 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -10.621 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: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -835.712135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.712135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.712135 (E_RNA) where: Base-Base interactions energy: -583.315 where: short stacking energy: -249.384 Base-Backbone interact. energy: -0.508 local terms energy: -251.888798 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -77.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -804.443322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.443322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.443322 (E_RNA) where: Base-Base interactions energy: -555.916 where: short stacking energy: -248.071 Base-Backbone interact. energy: -2.231 local terms energy: -246.296430 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -68.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -790.794499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.794499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.794499 (E_RNA) where: Base-Base interactions energy: -553.963 where: short stacking energy: -236.418 Base-Backbone interact. energy: 0.786 local terms energy: -237.617096 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -36.205 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: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -727.351836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.351836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.351836 (E_RNA) where: Base-Base interactions energy: -507.027 where: short stacking energy: -234.494 Base-Backbone interact. energy: -0.638 local terms energy: -219.687643 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -61.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -688.941520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.941520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.941520 (E_RNA) where: Base-Base interactions energy: -454.149 where: short stacking energy: -190.347 Base-Backbone interact. energy: -0.797 local terms energy: -233.995914 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -58.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -670.448443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.448443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.448443 (E_RNA) where: Base-Base interactions energy: -459.652 where: short stacking energy: -205.365 Base-Backbone interact. energy: -1.411 local terms energy: -209.385172 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -54.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -492.416374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.416374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.416374 (E_RNA) where: Base-Base interactions energy: -333.781 where: short stacking energy: -143.494 Base-Backbone interact. energy: -1.593 local terms energy: -157.042026 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -19.910 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: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -556.848668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.848668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.848668 (E_RNA) where: Base-Base interactions energy: -369.639 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.251 local terms energy: -186.959338 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -501.885821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.885821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.885821 (E_RNA) where: Base-Base interactions energy: -348.955 where: short stacking energy: -143.829 Base-Backbone interact. energy: -0.356 local terms energy: -152.575220 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -349.938791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.938791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.938791 (E_RNA) where: Base-Base interactions energy: -215.428 where: short stacking energy: -95.453 Base-Backbone interact. energy: -0.120 local terms energy: -134.390380 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -23.592 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: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -832.957784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.957784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.957784 (E_RNA) where: Base-Base interactions energy: -577.150 where: short stacking energy: -253.658 Base-Backbone interact. energy: -0.238 local terms energy: -255.569177 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -73.457 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: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -818.798053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.798053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.798053 (E_RNA) where: Base-Base interactions energy: -574.049 where: short stacking energy: -240.406 Base-Backbone interact. energy: -0.077 local terms energy: -244.672801 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -64.288 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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -797.465279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.465279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.465279 (E_RNA) where: Base-Base interactions energy: -557.484 where: short stacking energy: -245.406 Base-Backbone interact. energy: -0.665 local terms energy: -239.316212 where: bonds (distance) C4'-P energy: -45.204 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -71.322 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: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -714.097309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.097309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.097309 (E_RNA) where: Base-Base interactions energy: -481.684 where: short stacking energy: -225.705 Base-Backbone interact. energy: -1.002 local terms energy: -231.411589 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -67.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -676.946356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.946356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.946356 (E_RNA) where: Base-Base interactions energy: -460.906 where: short stacking energy: -198.693 Base-Backbone interact. energy: 1.210 local terms energy: -217.249833 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -711.728907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.728907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.728907 (E_RNA) where: Base-Base interactions energy: -499.678 where: short stacking energy: -221.241 Base-Backbone interact. energy: 2.078 local terms energy: -214.129076 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -62.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -492.479357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.479357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.479357 (E_RNA) where: Base-Base interactions energy: -330.302 where: short stacking energy: -139.249 Base-Backbone interact. energy: -1.290 local terms energy: -160.886637 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -520.560242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.560242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.560242 (E_RNA) where: Base-Base interactions energy: -371.131 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.593 local terms energy: -148.835694 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -29.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -521.977577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.977577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.977577 (E_RNA) where: Base-Base interactions energy: -339.382 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.943 local terms energy: -181.651878 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -386.734490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.734490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.734490 (E_RNA) where: Base-Base interactions energy: -227.016 where: short stacking energy: -111.786 Base-Backbone interact. energy: -0.849 local terms energy: -158.868984 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -838.918503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.918503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.918503 (E_RNA) where: Base-Base interactions energy: -594.519 where: short stacking energy: -255.592 Base-Backbone interact. energy: -0.770 local terms energy: -243.629352 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -34.643 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: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -804.263940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.263940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.263940 (E_RNA) where: Base-Base interactions energy: -565.074 where: short stacking energy: -249.156 Base-Backbone interact. energy: 2.917 local terms energy: -242.107000 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -66.746 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: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -800.672845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.672845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.672845 (E_RNA) where: Base-Base interactions energy: -570.011 where: short stacking energy: -245.831 Base-Backbone interact. energy: -0.766 local terms energy: -229.895451 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -70.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -704.322605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.322605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.322605 (E_RNA) where: Base-Base interactions energy: -480.971 where: short stacking energy: -225.528 Base-Backbone interact. energy: -0.391 local terms energy: -222.960908 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -63.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -680.014982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.014982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.014982 (E_RNA) where: Base-Base interactions energy: -472.562 where: short stacking energy: -221.154 Base-Backbone interact. energy: -0.381 local terms energy: -207.071565 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -61.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -667.672769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.672769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.672769 (E_RNA) where: Base-Base interactions energy: -462.702 where: short stacking energy: -206.350 Base-Backbone interact. energy: -0.448 local terms energy: -204.522663 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -59.185 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: 466 Temperature: 1.200000 Total energy: -585.068002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.068002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.068002 (E_RNA) where: Base-Base interactions energy: -401.178 where: short stacking energy: -170.540 Base-Backbone interact. energy: 1.750 local terms energy: -185.639981 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -457.557510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.557510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.557510 (E_RNA) where: Base-Base interactions energy: -293.266 where: short stacking energy: -130.665 Base-Backbone interact. energy: 0.811 local terms energy: -165.101980 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -547.816035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.816035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.816035 (E_RNA) where: Base-Base interactions energy: -347.438 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.054 local terms energy: -200.324671 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -44.776 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: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -365.200296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.200296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.200296 (E_RNA) where: Base-Base interactions energy: -220.229 where: short stacking energy: -93.813 Base-Backbone interact. energy: -0.230 local terms energy: -144.740796 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -11.723 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: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -829.029340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.029340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.029340 (E_RNA) where: Base-Base interactions energy: -591.211 where: short stacking energy: -257.447 Base-Backbone interact. energy: -0.102 local terms energy: -237.716776 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -70.238 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: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -805.557765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.557765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.557765 (E_RNA) where: Base-Base interactions energy: -566.463 where: short stacking energy: -251.241 Base-Backbone interact. energy: 0.393 local terms energy: -239.487705 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -72.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -800.124564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.124564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.124564 (E_RNA) where: Base-Base interactions energy: -558.734 where: short stacking energy: -245.371 Base-Backbone interact. energy: -0.303 local terms energy: -241.086937 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -73.033 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: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -720.775413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.775413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.775413 (E_RNA) where: Base-Base interactions energy: -479.434 where: short stacking energy: -220.000 Base-Backbone interact. energy: -1.302 local terms energy: -240.039583 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -62.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -703.587575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.587575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.587575 (E_RNA) where: Base-Base interactions energy: -486.689 where: short stacking energy: -228.568 Base-Backbone interact. energy: -0.519 local terms energy: -216.379965 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -60.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -647.495166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.495166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.495166 (E_RNA) where: Base-Base interactions energy: -443.356 where: short stacking energy: -199.067 Base-Backbone interact. energy: -0.274 local terms energy: -203.865977 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -49.828 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: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -567.618571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.618571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.618571 (E_RNA) where: Base-Base interactions energy: -392.189 where: short stacking energy: -172.984 Base-Backbone interact. energy: -0.366 local terms energy: -175.063995 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -37.342 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: 467 Temperature: 1.250000 Total energy: -580.118657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.118657 (E_RNA) where: Base-Base interactions energy: -382.557 where: short stacking energy: -185.991 Base-Backbone interact. energy: -0.076 local terms energy: -197.485368 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -54.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -486.125127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.125127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.125127 (E_RNA) where: Base-Base interactions energy: -327.614 where: short stacking energy: -148.137 Base-Backbone interact. energy: -2.675 local terms energy: -155.835432 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -342.136101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.136101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.136101 (E_RNA) where: Base-Base interactions energy: -202.716 where: short stacking energy: -94.243 Base-Backbone interact. energy: 0.466 local terms energy: -139.886413 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -10.047 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: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -830.862121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.862121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.862121 (E_RNA) where: Base-Base interactions energy: -580.406 where: short stacking energy: -246.232 Base-Backbone interact. energy: -0.204 local terms energy: -250.252448 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -69.894 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: 468 Temperature: 0.950000 Total energy: -798.615899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.615899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.615899 (E_RNA) where: Base-Base interactions energy: -559.074 where: short stacking energy: -244.845 Base-Backbone interact. energy: -0.203 local terms energy: -239.339064 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -69.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -793.246659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.246659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.246659 (E_RNA) where: Base-Base interactions energy: -565.374 where: short stacking energy: -238.610 Base-Backbone interact. energy: -0.722 local terms energy: -227.150034 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -727.954304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.954304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.954304 (E_RNA) where: Base-Base interactions energy: -497.603 where: short stacking energy: -229.905 Base-Backbone interact. energy: -0.132 local terms energy: -230.219837 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -64.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -665.329939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.329939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.329939 (E_RNA) where: Base-Base interactions energy: -459.428 where: short stacking energy: -214.305 Base-Backbone interact. energy: -0.642 local terms energy: -205.260411 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -52.884 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: 468 Temperature: 1.150000 Total energy: -667.383827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.383827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.383827 (E_RNA) where: Base-Base interactions energy: -451.271 where: short stacking energy: -204.892 Base-Backbone interact. energy: -0.235 local terms energy: -215.877549 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -55.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -588.788974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.788974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.788974 (E_RNA) where: Base-Base interactions energy: -386.580 where: short stacking energy: -182.230 Base-Backbone interact. energy: -1.129 local terms energy: -201.080264 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -541.717976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.717976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.717976 (E_RNA) where: Base-Base interactions energy: -377.802 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.638 local terms energy: -163.277977 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -42.036 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: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -454.500037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.500037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.500037 (E_RNA) where: Base-Base interactions energy: -294.540 where: short stacking energy: -134.389 Base-Backbone interact. energy: 0.142 local terms energy: -160.101380 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -351.543941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.543941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.543941 (E_RNA) where: Base-Base interactions energy: -196.971 where: short stacking energy: -100.344 Base-Backbone interact. energy: -0.346 local terms energy: -154.226731 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -820.167266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.167266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.167266 (E_RNA) where: Base-Base interactions energy: -584.218 where: short stacking energy: -245.387 Base-Backbone interact. energy: -0.142 local terms energy: -235.807873 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -73.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -803.625075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.625075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.625075 (E_RNA) where: Base-Base interactions energy: -567.461 where: short stacking energy: -243.500 Base-Backbone interact. energy: 0.682 local terms energy: -236.845999 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -65.928 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: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -772.167782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.167782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.167782 (E_RNA) where: Base-Base interactions energy: -541.017 where: short stacking energy: -216.321 Base-Backbone interact. energy: -1.130 local terms energy: -230.021027 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -65.486 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: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -718.490940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.490940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.490940 (E_RNA) where: Base-Base interactions energy: -496.014 where: short stacking energy: -237.684 Base-Backbone interact. energy: 0.256 local terms energy: -222.733225 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -41.657 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -63.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -713.210484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.210484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.210484 (E_RNA) where: Base-Base interactions energy: -479.718 where: short stacking energy: -232.300 Base-Backbone interact. energy: -0.878 local terms energy: -232.613837 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -34.451 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: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -664.701705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.701705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.701705 (E_RNA) where: Base-Base interactions energy: -451.236 where: short stacking energy: -208.265 Base-Backbone interact. energy: -0.109 local terms energy: -213.356552 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -58.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -577.513607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.513607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.513607 (E_RNA) where: Base-Base interactions energy: -384.394 where: short stacking energy: -181.319 Base-Backbone interact. energy: 2.566 local terms energy: -195.685074 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -42.943 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: 469 Temperature: 1.250000 Total energy: -554.306472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.306472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.306472 (E_RNA) where: Base-Base interactions energy: -359.573 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.465 local terms energy: -194.268139 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -461.035125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.035125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.035125 (E_RNA) where: Base-Base interactions energy: -302.922 where: short stacking energy: -137.681 Base-Backbone interact. energy: 1.806 local terms energy: -159.918627 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -338.151146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.151146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.151146 (E_RNA) where: Base-Base interactions energy: -229.257 where: short stacking energy: -112.962 Base-Backbone interact. energy: -1.145 local terms energy: -107.749158 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -11.762 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: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -822.535270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.535270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.535270 (E_RNA) where: Base-Base interactions energy: -579.419 where: short stacking energy: -248.932 Base-Backbone interact. energy: -0.217 local terms energy: -242.898919 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -70.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -816.561214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.561214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.561214 (E_RNA) where: Base-Base interactions energy: -568.649 where: short stacking energy: -251.566 Base-Backbone interact. energy: -1.053 local terms energy: -246.858895 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -49.451 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -74.098 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: 470 Temperature: 1.000000 Total energy: -782.538572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.538572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.538572 (E_RNA) where: Base-Base interactions energy: -555.046 where: short stacking energy: -241.127 Base-Backbone interact. energy: -0.239 local terms energy: -227.253574 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -69.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -733.890068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.890068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.890068 (E_RNA) where: Base-Base interactions energy: -497.875 where: short stacking energy: -224.875 Base-Backbone interact. energy: -0.002 local terms energy: -236.012751 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -62.133 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: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -697.383545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.383545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.383545 (E_RNA) where: Base-Base interactions energy: -482.726 where: short stacking energy: -214.276 Base-Backbone interact. energy: -0.235 local terms energy: -214.422474 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -58.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -675.905902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.905902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.905902 (E_RNA) where: Base-Base interactions energy: -466.006 where: short stacking energy: -201.257 Base-Backbone interact. energy: -1.019 local terms energy: -208.881174 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -59.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -577.141573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.141573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.141573 (E_RNA) where: Base-Base interactions energy: -396.390 where: short stacking energy: -170.468 Base-Backbone interact. energy: -2.145 local terms energy: -178.607036 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -553.999446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.999446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.999446 (E_RNA) where: Base-Base interactions energy: -355.241 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.298 local terms energy: -198.460239 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -348.592376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.592376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.592376 (E_RNA) where: Base-Base interactions energy: -204.224 where: short stacking energy: -103.357 Base-Backbone interact. energy: -0.309 local terms energy: -144.058884 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -11.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -434.521779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.521779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.521779 (E_RNA) where: Base-Base interactions energy: -301.459 where: short stacking energy: -138.538 Base-Backbone interact. energy: 0.633 local terms energy: -133.695781 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -15.133 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: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -826.510100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.510100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.510100 (E_RNA) where: Base-Base interactions energy: -589.687 where: short stacking energy: -250.102 Base-Backbone interact. energy: -0.092 local terms energy: -236.731375 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -28.775 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: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -819.346077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.346077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.346077 (E_RNA) where: Base-Base interactions energy: -570.437 where: short stacking energy: -264.728 Base-Backbone interact. energy: 1.208 local terms energy: -250.116805 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -75.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -770.480842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.480842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.480842 (E_RNA) where: Base-Base interactions energy: -542.455 where: short stacking energy: -237.740 Base-Backbone interact. energy: -1.133 local terms energy: -226.893331 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -72.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -713.049998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.049998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.049998 (E_RNA) where: Base-Base interactions energy: -496.184 where: short stacking energy: -209.526 Base-Backbone interact. energy: -0.215 local terms energy: -216.650629 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -58.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -715.902986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.902986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.902986 (E_RNA) where: Base-Base interactions energy: -487.937 where: short stacking energy: -226.840 Base-Backbone interact. energy: 0.550 local terms energy: -228.515111 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -57.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -677.504995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.504995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.504995 (E_RNA) where: Base-Base interactions energy: -450.727 where: short stacking energy: -203.981 Base-Backbone interact. energy: -0.667 local terms energy: -226.110509 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -55.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -586.793947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793947 (E_RNA) where: Base-Base interactions energy: -408.747 where: short stacking energy: -169.942 Base-Backbone interact. energy: 0.258 local terms energy: -178.304903 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -33.529 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: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -576.471926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.471926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.471926 (E_RNA) where: Base-Base interactions energy: -385.076 where: short stacking energy: -180.605 Base-Backbone interact. energy: -0.619 local terms energy: -190.777120 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -381.668677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.668677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.668677 (E_RNA) where: Base-Base interactions energy: -213.131 where: short stacking energy: -111.180 Base-Backbone interact. energy: -0.485 local terms energy: -168.052574 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -440.456713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.456713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.456713 (E_RNA) where: Base-Base interactions energy: -276.723 where: short stacking energy: -110.848 Base-Backbone interact. energy: -1.370 local terms energy: -162.363699 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -13.672 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: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -819.731378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.731378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.731378 (E_RNA) where: Base-Base interactions energy: -576.672 where: short stacking energy: -262.517 Base-Backbone interact. energy: 0.182 local terms energy: -243.241701 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -72.618 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: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -812.343275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.343275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.343275 (E_RNA) where: Base-Base interactions energy: -585.033 where: short stacking energy: -242.771 Base-Backbone interact. energy: -0.189 local terms energy: -227.121049 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -64.342 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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -773.764923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.764923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.764923 (E_RNA) where: Base-Base interactions energy: -551.624 where: short stacking energy: -241.383 Base-Backbone interact. energy: 0.009 local terms energy: -222.149624 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -74.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -727.141985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.141985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.141985 (E_RNA) where: Base-Base interactions energy: -511.988 where: short stacking energy: -225.479 Base-Backbone interact. energy: -1.439 local terms energy: -213.714558 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -60.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -695.709275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.709275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.709275 (E_RNA) where: Base-Base interactions energy: -474.151 where: short stacking energy: -220.594 Base-Backbone interact. energy: -1.313 local terms energy: -220.244543 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -59.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -687.231011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.231011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.231011 (E_RNA) where: Base-Base interactions energy: -479.372 where: short stacking energy: -217.472 Base-Backbone interact. energy: -0.327 local terms energy: -207.531735 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -54.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -676.211041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.211041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.211041 (E_RNA) where: Base-Base interactions energy: -470.440 where: short stacking energy: -194.139 Base-Backbone interact. energy: -0.699 local terms energy: -205.071756 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -593.237681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.237681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.237681 (E_RNA) where: Base-Base interactions energy: -402.980 where: short stacking energy: -184.144 Base-Backbone interact. energy: 0.018 local terms energy: -190.275570 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -48.657 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: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -462.999589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.999589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.999589 (E_RNA) where: Base-Base interactions energy: -295.015 where: short stacking energy: -137.016 Base-Backbone interact. energy: -0.308 local terms energy: -167.676403 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -355.771247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.771247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.771247 (E_RNA) where: Base-Base interactions energy: -209.375 where: short stacking energy: -108.829 Base-Backbone interact. energy: 0.854 local terms energy: -147.249820 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -824.200036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.200036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.200036 (E_RNA) where: Base-Base interactions energy: -582.922 where: short stacking energy: -259.101 Base-Backbone interact. energy: 1.031 local terms energy: -242.308563 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -70.691 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: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -816.372573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.372573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.372573 (E_RNA) where: Base-Base interactions energy: -586.585 where: short stacking energy: -251.886 Base-Backbone interact. energy: -1.142 local terms energy: -228.644754 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -70.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -762.648559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.648559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.648559 (E_RNA) where: Base-Base interactions energy: -524.699 where: short stacking energy: -219.875 Base-Backbone interact. energy: 1.169 local terms energy: -239.118376 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -44.335 tors. eta vs tors. theta energy: -63.216 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: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -722.319132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.319132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.319132 (E_RNA) where: Base-Base interactions energy: -488.740 where: short stacking energy: -228.877 Base-Backbone interact. energy: -0.394 local terms energy: -233.185208 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -65.260 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: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -680.378065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.378065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.378065 (E_RNA) where: Base-Base interactions energy: -479.922 where: short stacking energy: -210.485 Base-Backbone interact. energy: -0.005 local terms energy: -200.450247 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -58.536 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: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -649.993984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.993984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.993984 (E_RNA) where: Base-Base interactions energy: -443.141 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.846 local terms energy: -206.007113 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -686.085330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.085330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.085330 (E_RNA) where: Base-Base interactions energy: -479.389 where: short stacking energy: -230.971 Base-Backbone interact. energy: 1.933 local terms energy: -208.628486 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -63.664 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: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -581.347553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.347553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.347553 (E_RNA) where: Base-Base interactions energy: -384.733 where: short stacking energy: -179.766 Base-Backbone interact. energy: -0.315 local terms energy: -196.299331 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -500.850063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.850063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.850063 (E_RNA) where: Base-Base interactions energy: -341.071 where: short stacking energy: -158.061 Base-Backbone interact. energy: -1.034 local terms energy: -158.744832 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -341.463831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.463831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.463831 (E_RNA) where: Base-Base interactions energy: -211.409 where: short stacking energy: -104.551 Base-Backbone interact. energy: -1.501 local terms energy: -128.554198 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -823.329802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.329802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.329802 (E_RNA) where: Base-Base interactions energy: -582.937 where: short stacking energy: -266.642 Base-Backbone interact. energy: -1.791 local terms energy: -238.601716 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -76.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -808.099855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.099855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.099855 (E_RNA) where: Base-Base interactions energy: -572.240 where: short stacking energy: -243.352 Base-Backbone interact. energy: 1.165 local terms energy: -237.024756 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -71.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -715.593614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.593614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.593614 (E_RNA) where: Base-Base interactions energy: -484.646 where: short stacking energy: -242.190 Base-Backbone interact. energy: -0.011 local terms energy: -230.936844 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -67.760 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: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -736.579430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.579430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.579430 (E_RNA) where: Base-Base interactions energy: -512.421 where: short stacking energy: -242.685 Base-Backbone interact. energy: -1.747 local terms energy: -222.411846 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -71.732 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: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -662.563098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.563098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.563098 (E_RNA) where: Base-Base interactions energy: -478.251 where: short stacking energy: -196.790 Base-Backbone interact. energy: -0.416 local terms energy: -183.895701 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -39.357 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -666.164339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.164339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.164339 (E_RNA) where: Base-Base interactions energy: -453.545 where: short stacking energy: -193.061 Base-Backbone interact. energy: -0.606 local terms energy: -212.013168 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -46.026 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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -671.440642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.440642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.440642 (E_RNA) where: Base-Base interactions energy: -460.464 where: short stacking energy: -206.900 Base-Backbone interact. energy: -0.640 local terms energy: -210.336599 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -67.021 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: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -580.322640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.322640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.322640 (E_RNA) where: Base-Base interactions energy: -392.981 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.684 local terms energy: -186.657648 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -484.145260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.145260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.145260 (E_RNA) where: Base-Base interactions energy: -305.725 where: short stacking energy: -133.864 Base-Backbone interact. energy: 0.172 local terms energy: -178.591529 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -359.683045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.683045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.683045 (E_RNA) where: Base-Base interactions energy: -219.171 where: short stacking energy: -98.742 Base-Backbone interact. energy: -0.696 local terms energy: -139.816797 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -7.979 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: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -835.353149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.353149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.353149 (E_RNA) where: Base-Base interactions energy: -579.084 where: short stacking energy: -265.195 Base-Backbone interact. energy: -1.194 local terms energy: -255.075324 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -75.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -811.199400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.199400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.199400 (E_RNA) where: Base-Base interactions energy: -570.989 where: short stacking energy: -242.868 Base-Backbone interact. energy: 0.127 local terms energy: -240.338064 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -69.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -721.600213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.600213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.600213 (E_RNA) where: Base-Base interactions energy: -474.723 where: short stacking energy: -225.274 Base-Backbone interact. energy: -0.193 local terms energy: -246.684127 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -66.695 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: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -740.982930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.982930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.982930 (E_RNA) where: Base-Base interactions energy: -514.109 where: short stacking energy: -230.199 Base-Backbone interact. energy: 2.377 local terms energy: -229.250556 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -66.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -667.716893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.716893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.716893 (E_RNA) where: Base-Base interactions energy: -456.971 where: short stacking energy: -206.842 Base-Backbone interact. energy: 1.285 local terms energy: -212.030498 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -56.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -683.211202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.211202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.211202 (E_RNA) where: Base-Base interactions energy: -466.738 where: short stacking energy: -218.059 Base-Backbone interact. energy: -1.848 local terms energy: -214.625259 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -60.569 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: 475 Temperature: 1.200000 Total energy: -663.110282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.110282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.110282 (E_RNA) where: Base-Base interactions energy: -466.135 where: short stacking energy: -199.554 Base-Backbone interact. energy: -0.386 local terms energy: -196.589990 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -576.576310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.576310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.576310 (E_RNA) where: Base-Base interactions energy: -389.212 where: short stacking energy: -168.720 Base-Backbone interact. energy: -1.976 local terms energy: -185.388572 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -43.993 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: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -473.264975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.264975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.264975 (E_RNA) where: Base-Base interactions energy: -306.166 where: short stacking energy: -140.087 Base-Backbone interact. energy: -0.382 local terms energy: -166.716965 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -368.657357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.657357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.657357 (E_RNA) where: Base-Base interactions energy: -202.597 where: short stacking energy: -96.779 Base-Backbone interact. energy: 4.725 local terms energy: -170.785808 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -827.572345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.572345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.572345 (E_RNA) where: Base-Base interactions energy: -577.033 where: short stacking energy: -261.781 Base-Backbone interact. energy: 3.104 local terms energy: -253.643451 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -72.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -823.504917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.504917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.504917 (E_RNA) where: Base-Base interactions energy: -580.173 where: short stacking energy: -246.598 Base-Backbone interact. energy: -0.297 local terms energy: -243.035089 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -74.012 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: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -779.553542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.553542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.553542 (E_RNA) where: Base-Base interactions energy: -541.643 where: short stacking energy: -241.837 Base-Backbone interact. energy: -0.158 local terms energy: -237.752586 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -66.080 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: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -704.693853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.693853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.693853 (E_RNA) where: Base-Base interactions energy: -478.350 where: short stacking energy: -217.390 Base-Backbone interact. energy: 0.515 local terms energy: -226.858114 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -62.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -701.217619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.217619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.217619 (E_RNA) where: Base-Base interactions energy: -467.015 where: short stacking energy: -217.072 Base-Backbone interact. energy: -0.834 local terms energy: -233.368976 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -64.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -665.051899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.051899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.051899 (E_RNA) where: Base-Base interactions energy: -460.150 where: short stacking energy: -195.798 Base-Backbone interact. energy: 0.016 local terms energy: -204.917654 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -52.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -640.554979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.554979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.554979 (E_RNA) where: Base-Base interactions energy: -438.637 where: short stacking energy: -196.637 Base-Backbone interact. energy: -0.468 local terms energy: -201.449907 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -51.744 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: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -560.390365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.390365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.390365 (E_RNA) where: Base-Base interactions energy: -382.144 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.702 local terms energy: -177.544227 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -454.438899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.438899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.438899 (E_RNA) where: Base-Base interactions energy: -295.772 where: short stacking energy: -134.899 Base-Backbone interact. energy: -0.819 local terms energy: -157.847809 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -43.542 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -377.092554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.092554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.092554 (E_RNA) where: Base-Base interactions energy: -234.737 where: short stacking energy: -120.645 Base-Backbone interact. energy: 0.435 local terms energy: -142.790420 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -14.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -834.729030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.729030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.729030 (E_RNA) where: Base-Base interactions energy: -591.427 where: short stacking energy: -267.716 Base-Backbone interact. energy: 0.904 local terms energy: -244.205113 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -73.988 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: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -791.359900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.359900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.359900 (E_RNA) where: Base-Base interactions energy: -551.996 where: short stacking energy: -234.133 Base-Backbone interact. energy: -0.192 local terms energy: -239.171142 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -69.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -787.231826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.231826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.231826 (E_RNA) where: Base-Base interactions energy: -551.784 where: short stacking energy: -241.706 Base-Backbone interact. energy: -0.157 local terms energy: -235.290771 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -68.271 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: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -735.770576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.770576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.770576 (E_RNA) where: Base-Base interactions energy: -498.781 where: short stacking energy: -224.489 Base-Backbone interact. energy: -0.630 local terms energy: -236.359642 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -31.252 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: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -687.933440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.933440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.933440 (E_RNA) where: Base-Base interactions energy: -472.865 where: short stacking energy: -228.264 Base-Backbone interact. energy: 1.623 local terms energy: -216.691375 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -61.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -644.290835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.290835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.290835 (E_RNA) where: Base-Base interactions energy: -444.939 where: short stacking energy: -182.616 Base-Backbone interact. energy: -1.568 local terms energy: -197.783449 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -28.039 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: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -637.765209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.765209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.765209 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -196.412 Base-Backbone interact. energy: 0.508 local terms energy: -209.969083 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -578.102567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.102567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.102567 (E_RNA) where: Base-Base interactions energy: -377.316 where: short stacking energy: -164.551 Base-Backbone interact. energy: 2.752 local terms energy: -203.538829 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -502.979354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.979354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.979354 (E_RNA) where: Base-Base interactions energy: -325.292 where: short stacking energy: -141.969 Base-Backbone interact. energy: -0.735 local terms energy: -176.952328 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -25.095 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: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -354.386407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.386407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.386407 (E_RNA) where: Base-Base interactions energy: -225.316 where: short stacking energy: -119.403 Base-Backbone interact. energy: -0.686 local terms energy: -128.384256 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -826.647740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.647740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.647740 (E_RNA) where: Base-Base interactions energy: -589.369 where: short stacking energy: -253.082 Base-Backbone interact. energy: -1.010 local terms energy: -236.268583 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -73.062 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: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -785.338934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.338934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.338934 (E_RNA) where: Base-Base interactions energy: -548.901 where: short stacking energy: -242.006 Base-Backbone interact. energy: -0.309 local terms energy: -236.129204 where: bonds (distance) C4'-P energy: -35.977 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -67.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -792.355073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.355073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.355073 (E_RNA) where: Base-Base interactions energy: -554.901 where: short stacking energy: -236.367 Base-Backbone interact. energy: -0.300 local terms energy: -237.153865 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -66.853 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: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -695.930749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.930749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.930749 (E_RNA) where: Base-Base interactions energy: -471.697 where: short stacking energy: -225.304 Base-Backbone interact. energy: -0.791 local terms energy: -223.443172 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -65.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -686.595347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.595347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.595347 (E_RNA) where: Base-Base interactions energy: -468.820 where: short stacking energy: -205.143 Base-Backbone interact. energy: 2.586 local terms energy: -220.360790 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -56.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -648.451788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.451788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.451788 (E_RNA) where: Base-Base interactions energy: -454.299 where: short stacking energy: -191.267 Base-Backbone interact. energy: -0.650 local terms energy: -193.502505 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -652.632300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.632300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.632300 (E_RNA) where: Base-Base interactions energy: -439.312 where: short stacking energy: -192.034 Base-Backbone interact. energy: 3.834 local terms energy: -217.154288 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -552.289552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.289552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.289552 (E_RNA) where: Base-Base interactions energy: -369.272 where: short stacking energy: -153.815 Base-Backbone interact. energy: 3.585 local terms energy: -186.602590 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -35.465 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: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -506.097140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.097140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.097140 (E_RNA) where: Base-Base interactions energy: -357.185 where: short stacking energy: -142.576 Base-Backbone interact. energy: 3.683 local terms energy: -152.594452 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -347.969256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.969256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.969256 (E_RNA) where: Base-Base interactions energy: -201.679 where: short stacking energy: -96.992 Base-Backbone interact. energy: -0.714 local terms energy: -145.575766 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -12.866 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: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -820.953628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.953628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.953628 (E_RNA) where: Base-Base interactions energy: -578.599 where: short stacking energy: -245.706 Base-Backbone interact. energy: 0.065 local terms energy: -242.419754 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -70.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -800.215377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.215377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.215377 (E_RNA) where: Base-Base interactions energy: -564.612 where: short stacking energy: -241.011 Base-Backbone interact. energy: -0.715 local terms energy: -234.888684 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -69.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -767.329534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.329534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.329534 (E_RNA) where: Base-Base interactions energy: -523.390 where: short stacking energy: -229.429 Base-Backbone interact. energy: -0.164 local terms energy: -243.774670 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -715.660672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.660672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.660672 (E_RNA) where: Base-Base interactions energy: -482.434 where: short stacking energy: -223.275 Base-Backbone interact. energy: -0.481 local terms energy: -232.746042 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -67.858 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: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -705.823564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.823564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.823564 (E_RNA) where: Base-Base interactions energy: -495.916 where: short stacking energy: -251.378 Base-Backbone interact. energy: -0.661 local terms energy: -209.246861 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -71.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -627.803534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.803534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.803534 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -186.185 Base-Backbone interact. energy: -0.229 local terms energy: -192.206641 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -629.857336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.857336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.857336 (E_RNA) where: Base-Base interactions energy: -418.645 where: short stacking energy: -193.167 Base-Backbone interact. energy: -0.540 local terms energy: -210.672925 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -569.196560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.196560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.196560 (E_RNA) where: Base-Base interactions energy: -373.595 where: short stacking energy: -171.665 Base-Backbone interact. energy: 0.120 local terms energy: -195.721590 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -42.303 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: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -493.048897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.048897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.048897 (E_RNA) where: Base-Base interactions energy: -342.780 where: short stacking energy: -127.500 Base-Backbone interact. energy: -0.012 local terms energy: -150.256043 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -368.613912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.613912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.613912 (E_RNA) where: Base-Base interactions energy: -224.112 where: short stacking energy: -114.475 Base-Backbone interact. energy: 0.135 local terms energy: -144.636928 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -816.074832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.074832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.074832 (E_RNA) where: Base-Base interactions energy: -563.247 where: short stacking energy: -259.124 Base-Backbone interact. energy: 0.177 local terms energy: -253.004808 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -73.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -804.941905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.941905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.941905 (E_RNA) where: Base-Base interactions energy: -571.062 where: short stacking energy: -245.512 Base-Backbone interact. energy: 2.151 local terms energy: -236.030827 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -69.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -765.664422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.664422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.664422 (E_RNA) where: Base-Base interactions energy: -538.499 where: short stacking energy: -225.765 Base-Backbone interact. energy: -0.331 local terms energy: -226.834678 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -27.906 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: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -721.996000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.996000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.996000 (E_RNA) where: Base-Base interactions energy: -475.547 where: short stacking energy: -225.879 Base-Backbone interact. energy: -0.580 local terms energy: -245.868673 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -70.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -715.300521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.300521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.300521 (E_RNA) where: Base-Base interactions energy: -489.607 where: short stacking energy: -226.608 Base-Backbone interact. energy: -0.325 local terms energy: -225.368377 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -29.601 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: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -634.713178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.713178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.713178 (E_RNA) where: Base-Base interactions energy: -445.553 where: short stacking energy: -199.614 Base-Backbone interact. energy: 1.899 local terms energy: -191.059967 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -632.779577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.779577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.779577 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -187.369 Base-Backbone interact. energy: -0.868 local terms energy: -200.018528 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -576.418096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.418096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.418096 (E_RNA) where: Base-Base interactions energy: -402.729 where: short stacking energy: -158.662 Base-Backbone interact. energy: 1.124 local terms energy: -174.813519 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -509.855382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.855382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.855382 (E_RNA) where: Base-Base interactions energy: -348.665 where: short stacking energy: -145.844 Base-Backbone interact. energy: -0.230 local terms energy: -160.959931 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -360.153170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.153170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.153170 (E_RNA) where: Base-Base interactions energy: -236.027 where: short stacking energy: -105.341 Base-Backbone interact. energy: -0.573 local terms energy: -123.553939 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -831.623468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.623468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.623468 (E_RNA) where: Base-Base interactions energy: -573.588 where: short stacking energy: -265.558 Base-Backbone interact. energy: 0.114 local terms energy: -258.150099 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -73.981 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: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -808.109209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.109209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.109209 (E_RNA) where: Base-Base interactions energy: -569.816 where: short stacking energy: -231.096 Base-Backbone interact. energy: -0.559 local terms energy: -237.733982 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -67.464 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: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -773.123119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.123119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.123119 (E_RNA) where: Base-Base interactions energy: -532.793 where: short stacking energy: -227.325 Base-Backbone interact. energy: -0.498 local terms energy: -239.832640 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -64.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -720.680319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.680319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.680319 (E_RNA) where: Base-Base interactions energy: -499.498 where: short stacking energy: -219.316 Base-Backbone interact. energy: -2.308 local terms energy: -218.874349 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -47.366 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -57.538 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: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -708.271805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.271805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.271805 (E_RNA) where: Base-Base interactions energy: -477.748 where: short stacking energy: -230.712 Base-Backbone interact. energy: -0.246 local terms energy: -230.277580 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -72.370 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: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -633.555977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.555977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.555977 (E_RNA) where: Base-Base interactions energy: -447.728 where: short stacking energy: -181.613 Base-Backbone interact. energy: 0.494 local terms energy: -186.322581 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -39.931 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: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -650.701232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.701232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.701232 (E_RNA) where: Base-Base interactions energy: -462.816 where: short stacking energy: -214.753 Base-Backbone interact. energy: -0.286 local terms energy: -187.599180 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -58.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -604.018001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.018001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.018001 (E_RNA) where: Base-Base interactions energy: -414.219 where: short stacking energy: -183.241 Base-Backbone interact. energy: -0.724 local terms energy: -189.074257 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -541.909026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.909026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.909026 (E_RNA) where: Base-Base interactions energy: -375.172 where: short stacking energy: -172.630 Base-Backbone interact. energy: -1.390 local terms energy: -165.347712 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -395.917060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.917060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.917060 (E_RNA) where: Base-Base interactions energy: -230.333 where: short stacking energy: -109.252 Base-Backbone interact. energy: -0.593 local terms energy: -164.990928 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -823.237808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.237808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.237808 (E_RNA) where: Base-Base interactions energy: -567.699 where: short stacking energy: -257.395 Base-Backbone interact. energy: -0.873 local terms energy: -254.665957 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -74.789 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: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -816.482623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.482623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.482623 (E_RNA) where: Base-Base interactions energy: -584.283 where: short stacking energy: -241.955 Base-Backbone interact. energy: -0.680 local terms energy: -231.519229 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -67.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -769.018132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.018132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.018132 (E_RNA) where: Base-Base interactions energy: -530.993 where: short stacking energy: -233.482 Base-Backbone interact. energy: -0.904 local terms energy: -237.120901 where: bonds (distance) C4'-P energy: -40.403 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -66.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -719.091891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.091891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.091891 (E_RNA) where: Base-Base interactions energy: -497.173 where: short stacking energy: -223.001 Base-Backbone interact. energy: -0.034 local terms energy: -221.885000 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -63.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -677.188221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.188221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.188221 (E_RNA) where: Base-Base interactions energy: -464.189 where: short stacking energy: -203.811 Base-Backbone interact. energy: 0.040 local terms energy: -213.038607 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -54.095 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: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -664.901732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.901732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.901732 (E_RNA) where: Base-Base interactions energy: -451.284 where: short stacking energy: -220.461 Base-Backbone interact. energy: -0.495 local terms energy: -213.122696 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -67.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -610.548047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.548047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.548047 (E_RNA) where: Base-Base interactions energy: -415.144 where: short stacking energy: -193.496 Base-Backbone interact. energy: -0.228 local terms energy: -195.175452 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -621.892681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.892681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.892681 (E_RNA) where: Base-Base interactions energy: -432.449 where: short stacking energy: -194.576 Base-Backbone interact. energy: -1.075 local terms energy: -188.367927 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -23.578 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: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -539.626331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.626331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.626331 (E_RNA) where: Base-Base interactions energy: -383.323 where: short stacking energy: -178.107 Base-Backbone interact. energy: -0.825 local terms energy: -155.478394 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -369.681898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.681898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.681898 (E_RNA) where: Base-Base interactions energy: -220.802 where: short stacking energy: -100.692 Base-Backbone interact. energy: -0.615 local terms energy: -148.265141 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -818.466844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.466844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.466844 (E_RNA) where: Base-Base interactions energy: -574.482 where: short stacking energy: -248.640 Base-Backbone interact. energy: 1.021 local terms energy: -245.005972 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -68.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -811.146590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.146590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.146590 (E_RNA) where: Base-Base interactions energy: -576.658 where: short stacking energy: -235.275 Base-Backbone interact. energy: 0.129 local terms energy: -234.617811 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -67.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -783.045693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.045693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.045693 (E_RNA) where: Base-Base interactions energy: -538.772 where: short stacking energy: -228.895 Base-Backbone interact. energy: -1.258 local terms energy: -243.015970 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -69.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -713.448256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.448256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.448256 (E_RNA) where: Base-Base interactions energy: -500.461 where: short stacking energy: -239.509 Base-Backbone interact. energy: 0.513 local terms energy: -213.500455 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -64.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -667.056505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.056505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.056505 (E_RNA) where: Base-Base interactions energy: -460.514 where: short stacking energy: -200.906 Base-Backbone interact. energy: 0.097 local terms energy: -206.639502 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -56.664 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: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -655.515095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.515095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.515095 (E_RNA) where: Base-Base interactions energy: -437.254 where: short stacking energy: -209.300 Base-Backbone interact. energy: -0.426 local terms energy: -217.834851 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -60.569 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: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -645.994837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.994837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.994837 (E_RNA) where: Base-Base interactions energy: -437.019 where: short stacking energy: -196.115 Base-Backbone interact. energy: -0.558 local terms energy: -208.418549 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -60.118 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: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -557.057044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.057044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.057044 (E_RNA) where: Base-Base interactions energy: -370.330 where: short stacking energy: -160.195 Base-Backbone interact. energy: -1.459 local terms energy: -185.268352 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -32.643 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: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -557.633181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.633181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.633181 (E_RNA) where: Base-Base interactions energy: -380.694 where: short stacking energy: -183.561 Base-Backbone interact. energy: 1.371 local terms energy: -178.310048 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -366.540409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.540409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.540409 (E_RNA) where: Base-Base interactions energy: -225.685 where: short stacking energy: -103.559 Base-Backbone interact. energy: 0.079 local terms energy: -140.934166 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -823.392572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.392572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.392572 (E_RNA) where: Base-Base interactions energy: -567.522 where: short stacking energy: -240.415 Base-Backbone interact. energy: -0.196 local terms energy: -255.674327 where: bonds (distance) C4'-P energy: -49.643 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -72.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -810.697904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.697904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.697904 (E_RNA) where: Base-Base interactions energy: -562.936 where: short stacking energy: -253.768 Base-Backbone interact. energy: -0.608 local terms energy: -247.153867 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -71.148 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: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -768.412695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.412695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.412695 (E_RNA) where: Base-Base interactions energy: -538.631 where: short stacking energy: -236.034 Base-Backbone interact. energy: -0.093 local terms energy: -229.689133 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -69.165 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: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -732.741005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.741005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.741005 (E_RNA) where: Base-Base interactions energy: -491.305 where: short stacking energy: -225.609 Base-Backbone interact. energy: -0.392 local terms energy: -241.043852 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -69.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -682.137588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.137588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.137588 (E_RNA) where: Base-Base interactions energy: -474.614 where: short stacking energy: -215.116 Base-Backbone interact. energy: -0.426 local terms energy: -207.097752 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -56.595 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: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -668.639332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.639332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.639332 (E_RNA) where: Base-Base interactions energy: -447.910 where: short stacking energy: -209.772 Base-Backbone interact. energy: 0.346 local terms energy: -221.076163 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -62.181 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: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -678.449319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.449319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.449319 (E_RNA) where: Base-Base interactions energy: -459.427 where: short stacking energy: -226.576 Base-Backbone interact. energy: -0.297 local terms energy: -218.726066 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -59.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -617.001253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.001253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.001253 (E_RNA) where: Base-Base interactions energy: -408.062 where: short stacking energy: -183.668 Base-Backbone interact. energy: -0.399 local terms energy: -208.540181 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -47.012 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -557.112037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.112037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.112037 (E_RNA) where: Base-Base interactions energy: -376.034 where: short stacking energy: -168.604 Base-Backbone interact. energy: 6.828 local terms energy: -187.905143 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -354.756962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.756962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.756962 (E_RNA) where: Base-Base interactions energy: -221.356 where: short stacking energy: -118.039 Base-Backbone interact. energy: -0.497 local terms energy: -132.903436 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -818.408981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.408981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.408981 (E_RNA) where: Base-Base interactions energy: -565.825 where: short stacking energy: -248.062 Base-Backbone interact. energy: -0.827 local terms energy: -251.756822 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -74.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -789.921254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.921254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.921254 (E_RNA) where: Base-Base interactions energy: -558.747 where: short stacking energy: -233.295 Base-Backbone interact. energy: -0.835 local terms energy: -230.339231 where: bonds (distance) C4'-P energy: -46.941 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -64.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -800.932875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.932875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.932875 (E_RNA) where: Base-Base interactions energy: -559.684 where: short stacking energy: -250.276 Base-Backbone interact. energy: -0.281 local terms energy: -240.968096 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -74.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -728.401221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.401221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.401221 (E_RNA) where: Base-Base interactions energy: -485.213 where: short stacking energy: -223.010 Base-Backbone interact. energy: -1.437 local terms energy: -241.752083 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -59.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -671.038278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.038278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.038278 (E_RNA) where: Base-Base interactions energy: -459.208 where: short stacking energy: -185.809 Base-Backbone interact. energy: 1.258 local terms energy: -213.088160 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -49.236 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: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -646.482301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.482301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.482301 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -206.605 Base-Backbone interact. energy: -1.104 local terms energy: -204.939639 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -56.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -641.896730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.896730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.896730 (E_RNA) where: Base-Base interactions energy: -450.277 where: short stacking energy: -198.074 Base-Backbone interact. energy: -0.560 local terms energy: -191.060041 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -56.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -624.858054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.858054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.858054 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -191.145 Base-Backbone interact. energy: -0.221 local terms energy: -205.602854 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -527.372656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.372656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.372656 (E_RNA) where: Base-Base interactions energy: -370.126 where: short stacking energy: -161.427 Base-Backbone interact. energy: 1.239 local terms energy: -158.484844 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -368.099387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.099387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.099387 (E_RNA) where: Base-Base interactions energy: -216.728 where: short stacking energy: -117.550 Base-Backbone interact. energy: 1.033 local terms energy: -152.404550 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -18.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -797.438005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.438005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.438005 (E_RNA) where: Base-Base interactions energy: -549.455 where: short stacking energy: -230.391 Base-Backbone interact. energy: -1.252 local terms energy: -246.730700 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -67.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -815.246971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.246971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.246971 (E_RNA) where: Base-Base interactions energy: -571.174 where: short stacking energy: -256.920 Base-Backbone interact. energy: -0.761 local terms energy: -243.311811 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -72.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -812.597862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.597862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.597862 (E_RNA) where: Base-Base interactions energy: -564.102 where: short stacking energy: -248.037 Base-Backbone interact. energy: 1.954 local terms energy: -250.449666 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -71.597 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: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -713.949360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.949360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.949360 (E_RNA) where: Base-Base interactions energy: -477.281 where: short stacking energy: -226.378 Base-Backbone interact. energy: -0.910 local terms energy: -235.758441 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -72.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -660.741967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.741967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.741967 (E_RNA) where: Base-Base interactions energy: -458.785 where: short stacking energy: -202.432 Base-Backbone interact. energy: -0.500 local terms energy: -201.457132 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -635.511948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.511948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.511948 (E_RNA) where: Base-Base interactions energy: -447.593 where: short stacking energy: -182.111 Base-Backbone interact. energy: 0.144 local terms energy: -188.062853 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -592.095200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.095200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.095200 (E_RNA) where: Base-Base interactions energy: -401.225 where: short stacking energy: -190.625 Base-Backbone interact. energy: 1.930 local terms energy: -192.800802 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -44.379 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: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -611.218465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.218465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.218465 (E_RNA) where: Base-Base interactions energy: -423.131 where: short stacking energy: -198.545 Base-Backbone interact. energy: -3.011 local terms energy: -185.076882 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -39.782 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: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -506.926224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.926224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.926224 (E_RNA) where: Base-Base interactions energy: -357.929 where: short stacking energy: -153.745 Base-Backbone interact. energy: -1.174 local terms energy: -147.823195 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -360.219780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.219780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.219780 (E_RNA) where: Base-Base interactions energy: -198.768 where: short stacking energy: -110.939 Base-Backbone interact. energy: -0.021 local terms energy: -161.430791 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -790.831742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.831742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.831742 (E_RNA) where: Base-Base interactions energy: -558.434 where: short stacking energy: -241.124 Base-Backbone interact. energy: -0.139 local terms energy: -232.259185 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -65.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -812.586777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.586777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.586777 (E_RNA) where: Base-Base interactions energy: -565.445 where: short stacking energy: -260.760 Base-Backbone interact. energy: -1.010 local terms energy: -246.131698 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -76.780 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: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -803.722563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.722563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.722563 (E_RNA) where: Base-Base interactions energy: -558.316 where: short stacking energy: -240.433 Base-Backbone interact. energy: -0.935 local terms energy: -244.471600 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -70.746 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: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -683.316545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.316545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.316545 (E_RNA) where: Base-Base interactions energy: -452.169 where: short stacking energy: -213.371 Base-Backbone interact. energy: -0.566 local terms energy: -230.581965 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -62.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -685.426924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.426924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.426924 (E_RNA) where: Base-Base interactions energy: -463.863 where: short stacking energy: -225.901 Base-Backbone interact. energy: -0.700 local terms energy: -220.863655 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -62.489 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: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -648.628288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.628288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.628288 (E_RNA) where: Base-Base interactions energy: -454.328 where: short stacking energy: -190.681 Base-Backbone interact. energy: -1.028 local terms energy: -193.272560 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -632.294160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.294160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.294160 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -195.917 Base-Backbone interact. energy: 0.549 local terms energy: -196.637860 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -52.271 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: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -527.781989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.781989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.781989 (E_RNA) where: Base-Base interactions energy: -341.165 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.486 local terms energy: -186.131081 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -24.743 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: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -553.672541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.672541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.672541 (E_RNA) where: Base-Base interactions energy: -351.404 where: short stacking energy: -148.420 Base-Backbone interact. energy: -2.720 local terms energy: -199.548706 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -33.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -387.701397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.701397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.701397 (E_RNA) where: Base-Base interactions energy: -229.591 where: short stacking energy: -111.368 Base-Backbone interact. energy: 1.719 local terms energy: -159.829955 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -13.607 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: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -848.864898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.864898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.864898 (E_RNA) where: Base-Base interactions energy: -582.808 where: short stacking energy: -274.338 Base-Backbone interact. energy: -1.973 local terms energy: -264.083740 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -77.473 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: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -773.037055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.037055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.037055 (E_RNA) where: Base-Base interactions energy: -549.211 where: short stacking energy: -225.699 Base-Backbone interact. energy: -2.064 local terms energy: -221.761766 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -61.446 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: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -814.675280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.675280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.675280 (E_RNA) where: Base-Base interactions energy: -560.930 where: short stacking energy: -233.583 Base-Backbone interact. energy: 1.199 local terms energy: -254.944497 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -75.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -671.213702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.213702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.213702 (E_RNA) where: Base-Base interactions energy: -454.352 where: short stacking energy: -213.317 Base-Backbone interact. energy: -0.430 local terms energy: -216.431016 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -61.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -683.360956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.360956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.360956 (E_RNA) where: Base-Base interactions energy: -453.128 where: short stacking energy: -215.060 Base-Backbone interact. energy: -0.067 local terms energy: -230.165709 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -65.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -645.273819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.273819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.273819 (E_RNA) where: Base-Base interactions energy: -448.970 where: short stacking energy: -177.374 Base-Backbone interact. energy: 0.780 local terms energy: -197.084093 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -645.547030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.547030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.547030 (E_RNA) where: Base-Base interactions energy: -443.031 where: short stacking energy: -207.278 Base-Backbone interact. energy: -1.210 local terms energy: -201.306189 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -57.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -525.563814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.563814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.563814 (E_RNA) where: Base-Base interactions energy: -334.142 where: short stacking energy: -146.745 Base-Backbone interact. energy: -0.803 local terms energy: -190.618809 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -39.726 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: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -557.085277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.085277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.085277 (E_RNA) where: Base-Base interactions energy: -386.028 where: short stacking energy: -196.198 Base-Backbone interact. energy: -0.906 local terms energy: -170.151495 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -384.556303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.556303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.556303 (E_RNA) where: Base-Base interactions energy: -231.875 where: short stacking energy: -106.545 Base-Backbone interact. energy: 0.674 local terms energy: -153.356013 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -829.950647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.950647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.950647 (E_RNA) where: Base-Base interactions energy: -567.041 where: short stacking energy: -256.371 Base-Backbone interact. energy: -2.414 local terms energy: -260.495999 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -76.469 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: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -830.929902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.929902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.929902 (E_RNA) where: Base-Base interactions energy: -575.810 where: short stacking energy: -258.350 Base-Backbone interact. energy: -0.586 local terms energy: -254.534027 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -73.744 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: 489 Temperature: 1.000000 Total energy: -757.163271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.163271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.163271 (E_RNA) where: Base-Base interactions energy: -534.465 where: short stacking energy: -228.044 Base-Backbone interact. energy: -0.773 local terms energy: -221.924540 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -63.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -688.169916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.169916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.169916 (E_RNA) where: Base-Base interactions energy: -461.633 where: short stacking energy: -222.234 Base-Backbone interact. energy: -0.482 local terms energy: -226.054786 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -60.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -643.448211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.448211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.448211 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -196.137 Base-Backbone interact. energy: -0.435 local terms energy: -222.418847 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -55.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -647.498713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.498713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.498713 (E_RNA) where: Base-Base interactions energy: -450.523 where: short stacking energy: -172.993 Base-Backbone interact. energy: -1.609 local terms energy: -195.366699 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -45.586 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: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -626.720449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.720449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.720449 (E_RNA) where: Base-Base interactions energy: -424.510 where: short stacking energy: -197.977 Base-Backbone interact. energy: -0.813 local terms energy: -201.397853 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -52.764 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: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -587.671912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.671912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.671912 (E_RNA) where: Base-Base interactions energy: -401.291 where: short stacking energy: -190.818 Base-Backbone interact. energy: -0.251 local terms energy: -186.130246 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -499.623676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.623676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.623676 (E_RNA) where: Base-Base interactions energy: -336.766 where: short stacking energy: -159.798 Base-Backbone interact. energy: 2.241 local terms energy: -165.098376 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -356.749923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.749923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.749923 (E_RNA) where: Base-Base interactions energy: -220.303 where: short stacking energy: -94.681 Base-Backbone interact. energy: -1.295 local terms energy: -135.152221 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -9.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -829.715722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.715722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.715722 (E_RNA) where: Base-Base interactions energy: -576.945 where: short stacking energy: -245.380 Base-Backbone interact. energy: -0.324 local terms energy: -252.446676 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -69.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -810.194030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.194030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.194030 (E_RNA) where: Base-Base interactions energy: -559.359 where: short stacking energy: -255.292 Base-Backbone interact. energy: 0.352 local terms energy: -251.187874 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -77.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -768.569958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.569958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.569958 (E_RNA) where: Base-Base interactions energy: -540.426 where: short stacking energy: -225.827 Base-Backbone interact. energy: -0.568 local terms energy: -227.576448 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -64.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -719.538780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.538780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.538780 (E_RNA) where: Base-Base interactions energy: -496.417 where: short stacking energy: -222.572 Base-Backbone interact. energy: -0.625 local terms energy: -222.496564 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -64.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -648.630042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.630042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.630042 (E_RNA) where: Base-Base interactions energy: -466.146 where: short stacking energy: -205.204 Base-Backbone interact. energy: -1.530 local terms energy: -180.954237 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.905 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: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -632.100615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.100615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.100615 (E_RNA) where: Base-Base interactions energy: -427.583 where: short stacking energy: -180.422 Base-Backbone interact. energy: -0.364 local terms energy: -204.154419 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -55.346 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: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -605.279245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.279245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.279245 (E_RNA) where: Base-Base interactions energy: -408.865 where: short stacking energy: -186.472 Base-Backbone interact. energy: -0.479 local terms energy: -195.935656 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -39.145 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -630.221237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.221237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.221237 (E_RNA) where: Base-Base interactions energy: -427.801 where: short stacking energy: -182.512 Base-Backbone interact. energy: 1.524 local terms energy: -203.944298 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -506.948249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.948249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.948249 (E_RNA) where: Base-Base interactions energy: -336.423 where: short stacking energy: -140.192 Base-Backbone interact. energy: -1.516 local terms energy: -169.009445 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -30.925 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: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -370.980458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.980458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.980458 (E_RNA) where: Base-Base interactions energy: -223.739 where: short stacking energy: -107.047 Base-Backbone interact. energy: -0.472 local terms energy: -146.769843 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -844.671834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.671834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.671834 (E_RNA) where: Base-Base interactions energy: -598.066 where: short stacking energy: -265.043 Base-Backbone interact. energy: -0.225 local terms energy: -246.381547 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -73.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -820.405774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.405774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.405774 (E_RNA) where: Base-Base interactions energy: -577.336 where: short stacking energy: -257.716 Base-Backbone interact. energy: -0.388 local terms energy: -242.681292 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -74.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -759.563671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.563671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.563671 (E_RNA) where: Base-Base interactions energy: -540.998 where: short stacking energy: -234.021 Base-Backbone interact. energy: -1.075 local terms energy: -217.491087 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -65.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -712.783842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.783842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.783842 (E_RNA) where: Base-Base interactions energy: -471.572 where: short stacking energy: -213.101 Base-Backbone interact. energy: -0.670 local terms energy: -240.541935 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -59.771 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: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -638.594918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.594918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.594918 (E_RNA) where: Base-Base interactions energy: -442.987 where: short stacking energy: -187.037 Base-Backbone interact. energy: -0.828 local terms energy: -194.779735 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -636.189723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.189723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.189723 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -180.736 Base-Backbone interact. energy: -0.288 local terms energy: -203.171653 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -574.792506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.792506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.792506 (E_RNA) where: Base-Base interactions energy: -395.851 where: short stacking energy: -191.042 Base-Backbone interact. energy: -0.654 local terms energy: -178.287560 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -632.336132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.336132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.336132 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -191.894 Base-Backbone interact. energy: -0.713 local terms energy: -196.491589 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -60.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -502.484366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.484366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.484366 (E_RNA) where: Base-Base interactions energy: -338.577 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.433 local terms energy: -163.474716 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -31.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -367.628370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.628370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.628370 (E_RNA) where: Base-Base interactions energy: -231.507 where: short stacking energy: -105.180 Base-Backbone interact. energy: -0.959 local terms energy: -135.162537 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -5.606 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) out arg RESULTS//1/7qr3-5cda9090_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -844.028369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.028369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.028369 (E_RNA) where: Base-Base interactions energy: -586.750 where: short stacking energy: -254.619 Base-Backbone interact. energy: -0.926 local terms energy: -256.352469 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -73.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -805.856790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.856790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.856790 (E_RNA) where: Base-Base interactions energy: -563.111 where: short stacking energy: -251.587 Base-Backbone interact. energy: -0.055 local terms energy: -242.691424 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -71.230 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: 492 Temperature: 1.000000 Total energy: -767.970957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.970957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.970957 (E_RNA) where: Base-Base interactions energy: -549.309 where: short stacking energy: -214.041 Base-Backbone interact. energy: -0.404 local terms energy: -218.257746 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -63.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -712.371584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.371584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.371584 (E_RNA) where: Base-Base interactions energy: -483.673 where: short stacking energy: -220.832 Base-Backbone interact. energy: -0.144 local terms energy: -228.554358 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -658.341677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.341677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.341677 (E_RNA) where: Base-Base interactions energy: -451.214 where: short stacking energy: -188.191 Base-Backbone interact. energy: -0.600 local terms energy: -206.527676 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -43.246 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: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -606.987005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.987005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.987005 (E_RNA) where: Base-Base interactions energy: -402.082 where: short stacking energy: -186.875 Base-Backbone interact. energy: -0.608 local terms energy: -204.297144 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -641.945872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.945872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.945872 (E_RNA) where: Base-Base interactions energy: -435.194 where: short stacking energy: -199.872 Base-Backbone interact. energy: 0.831 local terms energy: -207.583475 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -569.752574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.752574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.752574 (E_RNA) where: Base-Base interactions energy: -392.216 where: short stacking energy: -180.531 Base-Backbone interact. energy: -0.486 local terms energy: -177.050467 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -41.335 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: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -487.524661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.524661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.524661 (E_RNA) where: Base-Base interactions energy: -305.268 where: short stacking energy: -137.422 Base-Backbone interact. energy: -0.575 local terms energy: -181.681803 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -26.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -368.952099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.952099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.952099 (E_RNA) where: Base-Base interactions energy: -209.005 where: short stacking energy: -102.800 Base-Backbone interact. energy: -0.216 local terms energy: -159.730783 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -18.953 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)